LMucko/crystallography-open-database huggingface dataset:
Crystal structure of tetraphenyl phosphonium sulfate, C~48~H~40~O~8~P~2~S~2~
Staples, Richard J.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 395–396; doi:

data_8101012
_publ_section_title
;
Crystal structure of tetraphenyl phosphonium sulfate, C~48~H~40~O~8~P~2~S~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              395
_journal_page_last               396
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C48 H40 O8 P2 S2'
_chemical_formula_sum            'C48 H40 O8 P2 S2'
_chemical_formula_weight         870.86
_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                87.184(14)
_cell_angle_beta                 89.529(15)
_cell_angle_gamma                74.638(11)
_cell_formula_units_Z            2
_cell_length_a                   10.285(2)
_cell_length_b                   10.800(3)
_cell_length_c                   19.286(5)
_cell_measurement_temperature    213(2)
_cell_volume                     2063.2(9)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.402
_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 
;
_cod_database_code               8101012
Crystal structure of 1,3-bis(toluene-4-sulfonyl)-2,3,4,7-tetrahydro- 1H-1,3-diazepine, C~19~H~22~N~2~O~4~S~2~
Wattenbach, Carsten; Frauenrath, Herbert; Palme-König, Rouven; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 397–398; doi:

data_8101013
_publ_section_title
;
Crystal structure of 1,3-bis(toluene-4-sulfonyl)-2,3,4,7-tetrahydro-
1H-1,3-diazepine, C~19~H~22~N~2~O~4~S~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              397
_journal_page_last               398
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C19 H22 N2 O4 S2'
_chemical_formula_weight         406.51
_chemical_melting_point          417
_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                 91.20(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.600(16)
_cell_length_b                   6.883(8)
_cell_length_c                   11.327(3)
_cell_measurement_temperature    297(2)
_cell_volume                     1917(3)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.408
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101013
Crystal structure of N-(2,5-dimethyl-4H-1,3-dioxin-4-yl)-4-nitro- benzenesulfonamide, C~12~H~14~N~2~O~6~S
Wattenbach, Carsten; Flock, Susanne; Frauenrath, Herbert; Palme-König, Rouven; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 399–400; doi:

data_8101014
_publ_section_title
;
Crystal structure of N-(2,5-dimethyl-4H-1,3-dioxin-4-yl)-4-nitro-
benzenesulfonamide, C~12~H~14~N~2~O~6~S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              399
_journal_page_last               400
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C12 H14 N2 O6 S'
_chemical_formula_weight         314.31
_chemical_melting_point          393
_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                 100.20(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.284(1)
_cell_length_b                   10.093(1)
_cell_length_c                   12.756(1)
_cell_measurement_temperature    296(2)
_cell_volume                     1429.8(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.460
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101014
Crystal structure of N-(2-tert-butyl-5-ethyl-4H-1,3-dioxin-4-yl)-4- methyl-benzenesulfonamide, C~17~H~25~NO~4~S
Wattenbach, Carsten; Flock, Susanne; Frauenrath, Herbert; Palme-König, Rouven; Müller, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 401–402; doi:

data_8101015
_publ_section_title
;
Crystal structure of N-(2-tert-butyl-5-ethyl-4H-1,3-dioxin-4-yl)-4-
methyl-benzenesulfonamide, C~17~H~25~NO~4~S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              401
_journal_page_last               402
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C17 H25 N O4 S'
_chemical_formula_weight         339.44
_chemical_melting_point          361
_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                 93.659(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5315(7)
_cell_length_b                   10.661(2)
_cell_length_c                   18.153(2)
_cell_measurement_temperature    243(2)
_cell_volume                     1840.9(4)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.225
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101015
Crystal structure of N,N'-diphenylguanidinium dihydrogenphosphite, (C~13~H~14~N~3~)(H~2~PO~3~)
Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 416–418; doi:

data_8101016
_publ_section_title
;
Crystal structure of N,N'-diphenylguanidinium dihydrogenphosphite, 
(C~13~H~14~N~3~)(H~2~PO~3~)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              416
_journal_page_last               418
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C13 H14 N3 1+, H2 O3 P 1-'
_chemical_formula_sum            'C13 H16 N3 O3 P'
_chemical_formula_weight         293.26
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.775(4)
_cell_length_b                   10.775(4)
_cell_length_c                   12.572(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1459.6(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.335
_cod_database_code               8101016
Crystal structure of μ-2,2'-bipyrimidine-octacarbonyl-dirhenium(I) bis(trifluoromethanesulfonate) bis(acetonitrile), (C~16~H~6~N~4~O~8~Re~2~) (CF~3~O~3~S)~2~(C~2~H~3~N)~2~
Aechter, Bernd; Polborn, Kurt; Beck, Wolfgang; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 405–406; doi:

data_8101017
_publ_section_title
;
Crystal structure of \m-2,2'-bipyrimidine-octacarbonyl-dirhenium(I) 
bis(trifluoromethanesulfonate) bis(acetonitrile), (C~16~H~6~N~4~O~8~Re~2~)
(CF~3~O~3~S)~2~(C~2~H~3~N)~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              405
_journal_page_last               406
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         '(C16 H6 N4 O8 Re2) 2(C F3 O3 S) 2(C2 H3 N)'
_chemical_formula_structural     '(C16 H6 N4 O8 Re2) (C F3 O3 S)2 (C2 H3 N)2'
_chemical_formula_sum            'C22 H12 F6 N6 O14 Re2 S2'
_chemical_formula_weight         1134.90
_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                62.925(10)
_cell_angle_beta                 89.404(10)
_cell_angle_gamma                80.601(9)
_cell_formula_units_Z            1
_cell_length_a                   7.7789(8)
_cell_length_b                   10.7273(11)
_cell_length_c                   11.0853(12)
_cell_measurement_temperature    293(2)
_cell_volume                     810.45(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.325
_refine_ls_R_factor_obs          0.0197
_refine_ls_wR_factor_obs         0.0610
_cod_database_code               8101017
Crystal structure of μ-2,2'-bipyrimidine-hexacarbonyl-bis(t-butyl-isocyanide)- dirhenium(I) bis(trifluoromethanesulfonate), (C~24~H~24~N~6~O~6~Re~2~)(CF~3~O~3~S)~2~
Polborn, Kurt; Aechter, Bernd; Beck, Wolfgang; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 407–408; doi:

data_8101018
_publ_section_title
;
Crystal structure of \m-2,2'-bipyrimidine-hexacarbonyl-bis(t-butyl-isocyanide)-
dirhenium(I) bis(trifluoromethanesulfonate), 
(C~24~H~24~N~6~O~6~Re~2~)(CF~3~O~3~S)~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              407
_journal_page_last               408
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C24 H24 N6 O6 Re2  2 C F3 O3 S'
_chemical_formula_structural     '(C24 H24 N6 O6 Re2) (C F3 O3 S)2'
_chemical_formula_sum            'C26 H24 F6 N6 O12 Re2 S2'
_chemical_formula_weight         1163.03
_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                 98.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.798(3)
_cell_length_b                   10.664(2)
_cell_length_c                   15.565(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1935.2(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.996
_refine_ls_R_factor_obs          0.0404
_refine_ls_wR_factor_obs         0.0761
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101018
Crystal structure of t-butylisocyanide-tricarbonyl-bis(1,2- diphenylphosphinoethane)-rhenium(I) trifluoromethanesulfonate, (C~34~H~33~NO~3~P~2~Re)(CF~3~O~3~S)
Polborn, Kurt; Aechter, Bernd; Beck, Wolfgang; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 413–415; doi:

data_8101019
_publ_section_title
;
Crystal structure of t-butylisocyanide-tricarbonyl-bis(1,2-
diphenylphosphinoethane)-rhenium(I) trifluoromethanesulfonate, 
(C~34~H~33~NO~3~P~2~Re)(CF~3~O~3~S)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              413
_journal_page_last               415
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C34 H33 N O3 P2 Re  C F3 O3 S'
_chemical_formula_structural     '(C34 H33 N O3 P2 Re) (C F3 O3 S)'
_chemical_formula_sum            'C35 H33 F3 N O6 P2 Re S'
_chemical_formula_weight         900.82
_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(2)
_cell_angle_beta                 95.07(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   13.573(3)
_cell_length_b                   14.305(3)
_cell_length_c                   19.344(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3741.1(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.599
_refine_ls_R_factor_obs          0.0337
_refine_ls_wR_factor_obs         0.1007
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101019
Crystal structure of μ-2,2'-bipyrimidine-bis(acetonitrile)-hexacarbonyl- dirhenium(I) bis(trifluoromethanesulfonate) acetonitrile, (C~18~H~12~N~6~O~6~Re~2~)(CF~3~O~3~S)~2~(C~2~H~3~N)
Aechter, Bernd; Polborn, Kurt; Beck, Wolfgang; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 409–410; doi:

data_8101020
_publ_section_title
;
Crystal structure of \m-2,2'-bipyrimidine-bis(acetonitrile)-hexacarbonyl-
dirhenium(I) bis(trifluoromethanesulfonate) acetonitrile, 
(C~18~H~12~N~6~O~6~Re~2~)(CF~3~O~3~S)~2~(C~2~H~3~N)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              409
_journal_page_last               410
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C18 H12 N6 O6 Re2  2 C F3 O3 S  C2 H3 N'
_chemical_formula_structural     '(C18 H12 N6 O6 Re2) (C F3 O3 S)2 (C2 H3 N)'
_chemical_formula_sum            'C22 H15 F6 N7 O12 Re2 S2'
_chemical_formula_weight         1119.93
_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                90.000(12)
_cell_angle_beta                 111.876(12)
_cell_angle_gamma                90.000(11)
_cell_formula_units_Z            4
_cell_length_a                   15.267(2)
_cell_length_b                   12.554(2)
_cell_length_c                   19.924(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3543.7(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.099
_refine_ls_R_factor_obs          0.0406
_refine_ls_wR_factor_obs         0.0829
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101020
Crystal structure of 2,2'-bipyrimidine-tricarbonyl-pyridine-rhenium (I) trifluoromethanesulfonate hemihydrate, (C~16~H~11~N~5~O~3~Re) (CF~3~O~3~S) · 0.5H~2~O
Aechter, Bernd; Polborn, Kurt; Beck, Wolfgang; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 411–412; doi:

data_8101021
_publ_section_title
;
Crystal structure of 2,2'-bipyrimidine-tricarbonyl-pyridine-rhenium
(I) trifluoromethanesulfonate hemihydrate, (C~16~H~11~N~5~O~3~Re)
(CF~3~O~3~S) &#x00B7; 0.5H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              411
_journal_page_last               412
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C16 H11 N5 O3 Re  C F3 O3 S .  0.5 H2 O'
_chemical_formula_structural     '(C16 H11 N5 O3 Re) (C F3 O3 S) .  0.5H2 O'
_chemical_formula_sum            'C17 H12 F3 N5 O6.5 Re S'
_chemical_formula_weight         665.58
_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                104.62(2)
_cell_angle_beta                 101.89(2)
_cell_angle_gamma                93.47(2)
_cell_formula_units_Z            2
_cell_length_a                   7.949(2)
_cell_length_b                   10.966(3)
_cell_length_c                   14.947(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1225.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.804
_refine_ls_R_factor_obs          0.0368
_refine_ls_wR_factor_obs         0.0829
_cod_original_formula_sum        'C17 H12 F3 N5 O6.50 Re S'
_cod_database_code               8101021
Refinement of the crystal structure of sodium hydrogen maleate trihydrate, NaH(C~4~H~2~O~4~) · 3H~2~O, at room <br>temperature
Zheng, Yue-Qing; Kong, Zu-Ping; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 355–356; doi:

data_8101022
_publ_section_title
;
Refinement of the crystal structure of sodium hydrogen maleate trihydrate, 
NaH(C~4~H~2~O~4~) &#x00B7; 3H~2~O, at room <br>temperature
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              355
_journal_page_last               356
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Na(C4 H3 O4) . 3H2 O'
_chemical_formula_sum            'C4 H9 Na O7'
_chemical_formula_weight         192.10
_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                104.170(10)
_cell_angle_beta                 91.550(10)
_cell_angle_gamma                100.200(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9560(10)
_cell_length_b                   6.3920(10)
_cell_length_c                   11.2300(10)
_cell_measurement_temperature    293(2)
_cell_volume                     406.86(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.568
_cod_database_code               8101022
Crystal structure of methyl ferrocenemonocarboxylate, [Fe(C~5~H~5~) (C~5~H~4~C~2~O~2~H~3~)]
Beck, Wolfgang; Woisetschläger, Oliver E.; Mayer, Peter; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 403–404; doi:

data_8101023
_publ_section_title
;
Crystal structure of methyl ferrocenemonocarboxylate, [Fe(C~5~H~5~)
(C~5~H~4~C~2~O~2~H~3~)]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              403
_journal_page_last               404
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'Fe, C5 H5, C5 H4 C2 O2 H3'
_chemical_formula_structural     '(Fe C5 H5) (C5 H4 C2 O2 H3)'
_chemical_formula_sum            'C12 H12 Fe O2'
_chemical_formula_weight         244.067
_chemical_name_common            'Methyl ferrocene monocarboxylate'
_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                 108.788(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0635(14)
_cell_length_b                   5.9250(3)
_cell_length_c                   23.105(2)
_cell_measurement_temperature    200(3)
_cell_volume                     2081.9(3)
_diffrn_ambient_temperature      200(3)
_exptl_crystal_density_diffrn    1.5574(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H12 Fe1 O2'
_cod_database_code               8101023
Crystal structure of diaqua-2,6-diacetylpyridine-bis(acetylhydrazone) copper(II) complex dinitrate hydrate, [Cu(C~13~H~17~N~5~O~2~)(H~2~O) ~2~](NO~3~)~2~ · H~2~O
Diouf, Ousmane; Gaye, Mohamed; Sall, Abdou S.; Tamboura, Farba; Barry, Aliou H.; Jouini, Tahar; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 421–422; doi:

data_8101024
_publ_section_title
;
Crystal structure of diaqua-2,6-diacetylpyridine-bis(acetylhydrazone)
copper(II) complex dinitrate hydrate, [Cu(C~13~H~17~N~5~O~2~)(H~2~O)
~2~](NO~3~)~2~ &#x00B7; H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              421
_journal_page_last               422
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C13 H21 Cu N5 O4, 2(N O3), H2 O'
_chemical_formula_structural
'((H2O)2[OC(CH3)NHNCH(CH3)C5H5NCH(CH3)NHNCO(CH3)]Cu) (NO3)2.(H2O).'
_chemical_formula_sum            'C13 H23 Cu N7 O11'
_chemical_formula_weight         516.93
_chemical_name_common
'2,6-diacetylpyridine-bis-(acetylhydrazone) copper(II)'
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.006(4)
_cell_length_b                   14.558(3)
_cell_length_c                   6.9119(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2113.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.624
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               8101024
Crystal structure of (2PMDETA)-dilithium-1-(cyclononatetraenyl)-enolate, C~29~H~56~Li~2~N~6~O
Demy'anov, Piotr; Marsch, Michael; Harms, Klaus; Boche, Gernot; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 423–424; doi:10.1524/ncrs.2001.216.14.445

data_8101025
_publ_section_title
;
Crystal structure of (2PMDETA)-dilithium-1-(cyclononatetraenyl)-enolate, 
C~29~H~56~Li~2~N~6~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              423
_journal_page_last               424
_journal_paper_doi               10.1524/ncrs.2001.216.14.445
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C29 H56 Li2 N6 O'
_chemical_formula_sum            'C29 H56 Li2 N6 O'
_chemical_formula_weight         518.68
_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                 98.707(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9363(4)
_cell_length_b                   22.9584(15)
_cell_length_c                   15.9613(8)
_cell_measurement_temperature    193(2)
_cell_volume                     3236.9(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.064
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.092
_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/n'
_cod_database_code               8101025