LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 2-(1,3-dimethylbenzotriazolium) nickeltetrabromide, (C~8~H~10~N~3~)~2~NiBr~4~
Hassani, Kamal; Marsch, Michael; Harms, Klaus; Boche, Gernot; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 425–426; doi:10.1524/ncrs.2001.216.14.447

data_8101026
_publ_section_title
;
Crystal structure of 2-(1,3-dimethylbenzotriazolium) nickeltetrabromide, 
(C~8~H~10~N~3~)~2~NiBr~4~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              425
_journal_page_last               426
_journal_paper_doi               10.1524/ncrs.2001.216.14.447
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'Br4 Ni, 2(C8 H10 N3)'
_chemical_formula_structural     '2(C8 H10 N3) NiBr4'
_chemical_formula_sum            'C16 H20 Br4 N6 Ni'
_chemical_formula_weight         674.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.989(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3352(6)
_cell_length_b                   10.2840(7)
_cell_length_c                   16.6530(7)
_cell_measurement_temperature    193(2)
_cell_volume                     2216.0(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    2.022
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101026
Crystal structure of (3THF)-N-lithium-N-(2',4',6'-tris-t-butyl-phenyl)- E-pentene(1)-amide, C~35~H~62~LiNO~3~
Bosold, Ferdinand; Marsch, Michael; Harms, Klaus; Boche, Gernot; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 427–428; doi:

data_8101027
_publ_section_title
;
Crystal structure of (3THF)-N-lithium-N-(2',4',6'-tris-t-butyl-phenyl)-
E-pentene(1)-amide, C~35~H~62~LiNO~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              427
_journal_page_last               428
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C35 H62 Li N O3'
_chemical_formula_sum            'C35 H62 Li N O3'
_chemical_formula_weight         551.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.112(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1764(6)
_cell_length_b                   13.1644(10)
_cell_length_c                   30.036(3)
_cell_measurement_temperature    213(2)
_cell_volume                     3614.0(5)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.014
_cod_duplicate_entry             1100272
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101027
Crystal structure of tris(nitrato-O,O')-bis(1,10-phenanthroline-N,N')- yttrium(III), Y(phen)~2~(NO~3~)~3~
Zheng, Yue-Qing; Zhou, Lin-Xia; Lin, Jian-Li; Zhang, Sun-Wei; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 357–358; doi:

data_8101028
_publ_section_title
;
Crystal structure of tris(nitrato-O,O')-bis(1,10-phenanthroline-N,N')-
yttrium(III), Y(phen)~2~(NO~3~)~3~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              357
_journal_page_last               358
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Y(phen)2 (NO3)3'
_chemical_formula_sum            'C24 H16 N7 O9 Y'
_chemical_formula_weight         635.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.513(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1400(10)
_cell_length_b                   17.8590(10)
_cell_length_c                   12.9980(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2542.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.660
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101028
Crystal structure of 3,4-dimethyl-phenylammonium cyclotetraphosphate, (C~8~H~12~N)~4~(P~4~O~12~)
Hemissi, Hanene; Abid, Sonia; Rzaigui, Mohamed; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 431–432; doi:

data_8101030
_publ_section_title
;
Crystal structure of 3,4-dimethyl-phenylammonium cyclotetraphosphate, 
(C~8~H~12~N)~4~(P~4~O~12~)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              431
_journal_page_last               432
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         (C~8~H~12~N)~4~P~4~O~12
_chemical_formula_structural     '(C8 H12 N)4 (P4 O12)'
_chemical_formula_sum            'C32 H48 N4 O12 P4'
_chemical_formula_weight         804.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.83(2)
_cell_angle_beta                 91.93(4)
_cell_angle_gamma                63.56(4)
_cell_formula_units_Z            1
_cell_length_a                   7.982(5)
_cell_length_b                   7.652(2)
_cell_length_c                   17.154(2)
_cell_measurement_temperature    296.2
_cell_volume                     936.2(6)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.427
_cod_original_formula_sum        'C32 H48 N4 O12 P4 '
_cod_database_code               8101030
Crystal structure of dipiperazine decafluorodialuminium dihydrate, (C~4~H~12~N~2~)~2~[Al~2~F~10~] · 2H~2~O
Tang, L. Q.; Dadachov, M. S.; Zou, X. D.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 389–390; doi:

data_8101031
_publ_section_title
;
Crystal structure of dipiperazine decafluorodialuminium dihydrate, 
(C~4~H~12~N~2~)~2~[Al~2~F~10~] &#x00B7; 2H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              389
_journal_page_last               390
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(C4 H12 N2)2 [Al2 F10] . H2 O'
_chemical_formula_sum            'C4 H14 Al F5 N2 O'
_chemical_formula_weight         228.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.059(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.510(5)
_cell_length_b                   11.084(5)
_cell_length_c                   9.224(5)
_cell_measurement_temperature    293(2)
_cell_volume                     863.5(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.755
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101031
Crystal structure of piperazine hexafluorosilicate, (C~4~N~2~H~12~)[SiF~6~]
Tang, L. Q.; Dadachov, M. S.; Zou, X. D.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 391–392; doi:

data_8101032
_publ_section_title
;
Crystal structure of piperazine hexafluorosilicate, 
(C~4~N~2~H~12~)[SiF~6~]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              391
_journal_page_last               392
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(C4 N2 H12)(SiF6)'
_chemical_formula_sum            'C4 H12 F6 N2 Si'
_chemical_formula_weight         248.90
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.168(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.577(5)
_cell_length_b                   7.317(5)
_cell_length_c                   11.598(5)
_cell_measurement_temperature    293(2)
_cell_volume                     886.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.866
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101032
Crystal structure of (R,R)-dimethyl 1,2-dihydroxy-1,2-bis(trifluoromethyl) succinate, C~8~H~8~F~6~O~6~
Röschenthaler, G.-V.; Loop, I.; Lork, E.; Seifert, F. U.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 433–434; doi:

data_8101033
_publ_section_title
;
Crystal structure of (R,R)-dimethyl 1,2-dihydroxy-1,2-bis(trifluoromethyl) 
succinate, C~8~H~8~F~6~O~6~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              433
_journal_page_last               434
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C8 H8 F6 O6'
_chemical_formula_weight         314.14
_chemical_melting_point          335.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.980(10)
_cell_angle_beta                 69.680(10)
_cell_angle_gamma                70.280(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7670(10)
_cell_length_b                   7.7660(10)
_cell_length_c                   11.052(2)
_cell_measurement_temperature    173(2)
_cell_volume                     588.30(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.773
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '62\%C' was changed to '335.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101033
Crystal structure of cis-bis(triphenylphosphine)-fac-(tricarbonyl)- rhenium(I) bromide, Re(CO)~3~(C~18~H~15~P)~2~Br
Horn, E.; Onai, S.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 454–456; doi:

data_8101034
_publ_section_title
;
Crystal structure of cis-bis(triphenylphosphine)-fac-(tricarbonyl)-
rhenium(I) bromide, Re(CO)~3~(C~18~H~15~P)~2~Br
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              454
_journal_page_last               456
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C39 H30 Br O3 P2 Re '
_chemical_formula_structural     '[Re(CO)3(C36 H30 P2)Br]'
_chemical_formula_sum            'C39 H30 Br O3 P2 Re'
_chemical_formula_weight         826.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                89.9(7)
_cell_angle_beta                 108.2(10)
_cell_angle_gamma                90(1)
_cell_formula_units_Z            4
_cell_length_a                   9.43(6)
_cell_length_b                   38.6(3)
_cell_length_c                   9.98(8)
_cell_measurement_temperature    293.2
_cell_volume                     3454(47)
_diffrn_ambient_temperature      293.2
_exptl_crystal_density_diffrn    1.590
_refine_ls_R_factor_obs          0.0568
_refine_ls_wR_factor_obs         0.0646
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C39 H30 Br O3 P2 Re '
_cod_database_code               8101034
Crystal structure of the 1,10-phenanthroline adduct of chloro-(di- n-butyldithiocarbamato)mercury(II), C~21~H~26~ClHgN~3~S~2~
Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 439–440; doi:10.1524/ncrs.2001.216.14.461

data_8101035
_publ_section_title
;
Crystal structure of the 1,10-phenanthroline adduct of chloro-(di-
n-butyldithiocarbamato)mercury(II), C~21~H~26~ClHgN~3~S~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              439
_journal_page_last               440
_journal_paper_doi               10.1524/ncrs.2001.216.14.461
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C21 H26 Cl Hg N3 S2'
_chemical_formula_sum            'C21 H26 Cl Hg N3 S2'
_chemical_formula_weight         620.62
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.522(8)
_cell_length_b                   21.932(4)
_cell_length_c                   10.450(2)
_cell_measurement_temperature    173
_cell_volume                     4474(2)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.843
_cod_depositor_comments
;
Changed the order of tags and added '_atom_site_occupancy' tag in 
'_atom_site' loop after consulting the original paper. 

Antanas Vaitkus,
2015-03-19
;
_cod_database_code               8101035
Crystal structure of tetrachloro-5,11,17,23-tetra-tert-butyl-{[cis-(P,P)-25, 26-bis(diphenylphosphinomethoxy)]-<br>(P,P)-27,28-bis(diphenylphosphinomethoxy) calix[4]arene}platinum(II)digold(I) hexachloroform hemihydrate, C~96~H~100~C~l4~O~4~P~4~Au~2~Pt · 6CHCl~3~ · 1/2H~2~O, an evidence for a weak CH‒platinum interaction
Dieleman, Cedric; Jeunesse, Catherine; Matt, Dominique; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 435–438; doi:

data_8101036
_publ_section_title
;
Crystal structure of tetrachloro-5,11,17,23-tetra-tert-butyl-{[cis-(P,P)-25,
26-bis(diphenylphosphinomethoxy)]-<br>(P,P)-27,28-bis(diphenylphosphinomethoxy)
calix[4]arene}platinum(II)digold(I) hexachloroform hemihydrate, 
C~96~H~100~C~l4~O~4~P~4~Au~2~Pt &#x00B7; 6CHCl~3~ &#x00B7; 1/2H~2~O, 
an evidence for a weak CH--platinum interaction
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              435
_journal_page_last               438
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C204 H214 Au4 Cl44 O9 P8 Pt2'
_chemical_formula_structural     'C204 H214 Au4 Cl44 O9 P8 Pt2'
_chemical_formula_sum            'C204 H214 Au4 Cl44 O9 P8 Pt2'
_chemical_formula_weight         5795.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.365(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.227(1)
_cell_length_b                   15.1401(3)
_cell_length_c                   26.4571(5)
_cell_measurement_temperature    173
_cell_volume                     11827(1)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.63
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101036
Refinement of the crystal structure of diaqua-(3,10-C-meso-3,5,7,7, 10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane)copper(II) diperchlorate , [Cu(C~18~H~40~N~4~)(H~2~O)~2~](ClO~4~)~2~, at 173 K
Hazari, S. K. S.; Roy, T. G.; Dey, B. K.; Miah, H. A.; Dutta, S.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 441–442; doi:

data_8101037
_publ_section_title
;
Refinement of the crystal structure of diaqua-(3,10-C-meso-3,5,7,7,
10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane)copper(II) 
diperchlorate , [Cu(C~18~H~40~N~4~)(H~2~O)~2~](ClO~4~)~2~, at 173 K
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_page_last               442
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C18 H44 Cl2 Cu N4 O10'
_chemical_formula_sum            'C18 H44 Cl2 Cu N4 O10'
_chemical_formula_weight         611.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.56(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.111(2)
_cell_length_b                   15.993(4)
_cell_length_c                   10.344(4)
_cell_measurement_temperature    173
_cell_volume                     1309.8(7)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.549
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H44 Cl2 Cu N4 O10 '
_cod_database_code               8101037
Crystal structure of N-methylpyrrolidone-2-one-N-methylpyrrolidine- 2-onium perbromide, C~10~H~19~Br~3~N~2~O~2~
Bekaert, A.; Barberan, O.; Kaloun, E. B.; Danan, A.; Brion, J. D.; Lemoine, L.; Viossat, B.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 457–458; doi:

data_8101038
_publ_section_title
;
Crystal structure of N-methylpyrrolidone-2-one-N-methylpyrrolidine-
2-onium perbromide, C~10~H~19~Br~3~N~2~O~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              457
_journal_page_last               458
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C10 H19 Br3 N2 O2'
_chemical_formula_sum            'C5 H9.5 Br1.5 N O'
_chemical_formula_weight         219.50
_chemical_melting_point          396.1(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.42(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.680(2)
_cell_length_b                   10.621(1)
_cell_length_c                   9.975(2)
_cell_measurement_temperature    293(2)
_cell_volume                     776.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      1.86
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '122-124 oC' was changed to
'396.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C5 H9.50 Br1.50 N O'
_cod_database_code               8101038
Crystal structure of 4,9-diacetoxynaphtho[2,3-b]thiophen, C~16~H~12~O~4~S
Santos, Regina H.A.; Malta, Valéria R.S.; De Simone, Carlos A.; Pereira, Mariano A.; Goulart, Marília O.F.; De Abreu, F.C.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 459–460; doi:

data_8101039
_publ_section_title
;
Crystal structure of 4,9-diacetoxynaphtho[2,3-b]thiophen, C~16~H~12~O~4~S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              459
_journal_page_last               460
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C16 H12 O4 S1'
_chemical_formula_structural     'C16 H12 O4 S1'
_chemical_formula_sum            'C16 H12 O4 S'
_chemical_formula_weight         300.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.528(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2308(10)
_cell_length_b                   5.3790(7)
_cell_length_c                   14.1941(10)
_cell_volume                     695.05(13)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.435
_refine_diff_density_rms         0.056
_refine_ls_R_factor_obs          0.0504
_refine_ls_wR_factor_obs         0.1404
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H12 O4 S1'
_cod_database_code               8101039
Crystal structure of cis-dioxobis(2,2,6,6-tetramethyl-3,5-heptandionato)- molybdenum(VI), C~22~H~38~MoO~6~
Nass, Michael; Schürmann, Markus; Preut, Hans; Krause, Norbert; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 461–464; doi:

data_8101040
_publ_section_title
;
Crystal structure of cis-dioxobis(2,2,6,6-tetramethyl-3,5-heptandionato)-
molybdenum(VI), C~22~H~38~MoO~6~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              461
_journal_page_last               464
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C22 H38 Mo O6'
_chemical_formula_sum            'C22 H38 Mo O6'
_chemical_formula_weight         494.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.347(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.962(1)
_cell_length_b                   15.823(1)
_cell_length_c                   33.817(1)
_cell_measurement_temperature    293(2)
_cell_volume                     11207.1(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.172
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101040