LMucko/crystallography-open-database huggingface dataset:
Crystal structure of tripotassium dibismuth phosphate, K~3~Bi~2~(PO~4~)~3~
Falah, Chiraz; Boughzala, Habib; Jouini, Tahar; Zeitschrift für Kristallographie - New Crystal Structures 216 (2001) 493–494; doi:

data_8101155
_publ_section_title
;
Crystal structure of tripotassium dibismuth phosphate, K~3~Bi~2~(PO~4~)~3~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              493
_journal_page_last               494
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'Bi2 K3 O12 P3'
_chemical_formula_structural     'K3 Bi2 (P O4)3'
_chemical_formula_sum            'Bi2 K3 O12 P3'
_chemical_formula_weight         820.17
_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                 114.94(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.828(7)
_cell_length_b                   13.482(5)
_cell_length_c                   6.808(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1150.9(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.734
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

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               8101155
Crystal structure of hydroxyethylammonium L-tartrate monohydrate, C~2~H~8~NO^+^C~4~H~5~O~6~^–^ · H~2~O
Akkurt, M.; Çelik, İ.; Özbey, S.; Kendi, E.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 71–72; doi:

data_8101156
_publ_section_title
;
Crystal structure of hydroxyethylammonium L-tartrate monohydrate, 
C~2~H~8~NO^+^C~4~H~5~O~6~^--^ &#x00B7; H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              71
_journal_page_last               72
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C4 H5 O6 ^-^, C2 H8 N O ^+^ , H2 O'
_chemical_formula_structural     'C4 H5 O6 -1, C2 H8 N O +1, H2 O'
_chemical_formula_sum            'C6 H15 N O8'
_chemical_formula_weight         229.19
_chemical_name_common            'Hydroxyethylammonium L-tartrate monohydrate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.962(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6031(6)
_cell_length_b                   7.5028(2)
_cell_length_c                   8.7984(6)
_cell_measurement_temperature    566(2)
_cell_volume                     501.23(5)
_diffrn_ambient_temperature      566(2)
_exptl_crystal_density_diffrn    1.519
_refine_ls_R_factor_obs          0.0495
_refine_ls_wR_factor_obs         0.1096
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101156
Crystal structure of 8-methoxy-3-dibromoacetylcoumarin, C~12~H~8~Br~2~O~4~
Kokila, M. K.; Puttaraja; Nethaji, M.; Kulkarni, M. V.; Shivaprakash, N. C.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 69–70; doi:

data_8101157
_publ_section_title
;
Crystal structure of 8-methoxy-3-dibromoacetylcoumarin, C~12~H~8~Br~2~O~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_page_last               70
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C12 H8 Br2 O4'
_chemical_formula_sum            'C12 H8 Br2 O4'
_chemical_formula_weight         376.03
_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                 101.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.546(2)
_cell_length_b                   6.885(4)
_cell_length_c                   15.949(3)
_cell_measurement_temperature    300
_cell_volume                     1241.3(8)
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      2.04
_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 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '300K' was changed to '300' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101157
Crystal structure of 3,6,9,12,20,23,26,29-octaoxa-36,49-dithia-51, 52-diaza-hexacyclo[16.16.16.1^38,42^.1^43,47^.0^14,50^.0^31,35^]dopentaconta- 1(35),14,16,18(50),31,33,38,40,42(52),43,45,47(51)-dodecaene, C~40~H~48~N~2~O~8~S~2~, a 2,2'-bipyridine-bridged macrocyclic polyether
Nabeshima, T.; Horn, E.; Aoki, Taizo; Yano, Yumihiko; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 19–20; doi:

data_8101158
_publ_section_title
;
Crystal structure of 3,6,9,12,20,23,26,29-octaoxa-36,49-dithia-51,
52-diaza-hexacyclo[16.16.16.1^38,42^.1^43,47^.0^14,50^.0^31,35^]dopentaconta-
1(35),14,16,18(50),31,33,38,40,42(52),43,45,47(51)-dodecaene, 
C~40~H~48~N~2~O~8~S~2~, a 2,2'-bipyridine-bridged macrocyclic polyether
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              19
_journal_page_last               20
_journal_volume                  215
_journal_year                    2000
_chemical_formula_analytical     'C40 H48 N2 O8 S2 '
_chemical_formula_moiety         'C40 H48 N2 O8 S2 '
_chemical_formula_sum            'C40 H48 N2 O8 S2'
_chemical_formula_weight         748.95
_chemical_melting_point          443
_chemical_name_common            '2,2'-Bipyridine-bridged macrocyclic polyether'
_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                 99.11(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.283(1)
_cell_length_b                   11.310(2)
_cell_length_c                   20.669(7)
_cell_measurement_temperature    569.2
_cell_volume                     1911.7(6)
_diffrn_ambient_temperature      569.2
_exptl_crystal_density_diffrn    1.301
_refine_ls_R_factor_obs          0.0487
_refine_ls_wR_factor_obs         0.0452
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '443 K' was changed to '443' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H48 N2 O8 S2 '
_cod_database_code               8101158
Crystal structure of (1S,3S,5R,7R,8R)-1,4,4-trimethyl-8-carbomethoxy- 8-hydroxy-10-oxatricyclo[5.3.0.0^3,5^]decan-9-one, C~14~H~20~O~5~
Lamarque, Laurent; Méou, Alain; Brun, Pierre; Pèpe, Gérard; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 59–60; doi:

data_8101159
_publ_section_title
;
Crystal structure of (1S,3S,5R,7R,8R)-1,4,4-trimethyl-8-carbomethoxy-
8-hydroxy-10-oxatricyclo[5.3.0.0^3,5^]decan-9-one, C~14~H~20~O~5~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              59
_journal_page_last               60
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C14 H20 O5'
_chemical_formula_weight         268.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.428(2)
_cell_length_b                   10.898(2)
_cell_length_c                   16.906(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1368.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.302
_refine_ls_R_factor_obs          0.0443
_refine_ls_wR_factor_obs         0.0986
_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               8101159
Crystal structure of (1β,6β,7α)-7-carbomethoxy-9- oxabicyclo[4.3.0]non-2-en-8-one, C~10~H~12~O~4~
Pèpe, Gérard; Lamarque, Laurent; Méou, Alain; Brun, Pierre; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 61–62; doi:

data_8101160
_publ_section_title
;
Crystal structure of (1\b,6\b,7\a)-7-carbomethoxy-9-
oxabicyclo[4.3.0]non-2-en-8-one, C~10~H~12~O~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_page_last               62
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C10 H12 O4'
_chemical_formula_weight         196.20
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.570(1)
_cell_length_b                   9.459(1)
_cell_length_c                   12.232(2)
_cell_measurement_temperature    293(2)
_cell_volume                     991.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.314
_refine_ls_R_factor_obs          0.0317
_refine_ls_wR_factor_obs         0.0652
_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_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               8101160
Crystal structure of 5,11,17,23-tetra(tert-butyl)-25,27-di(phenylmethoxy)- 26,28-di(diethylacetamido)calix[4]arene, C~70~H~90~N~2~O~6~
Thuéry, Pierre; Nierlich, Martine; Abidi, Rym; Baklouti, Lassaad; Asfari, Zouhair; Vicens, Jacques; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 65–68; doi:

data_8101161
_publ_section_title
;
Crystal structure of 5,11,17,23-tetra(tert-butyl)-25,27-di(phenylmethoxy)- 
26,28-di(diethylacetamido)calix[4]arene, C~70~H~90~N~2~O~6~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_page_last               68
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C70 H90 N2 O6'
_chemical_formula_weight         1055.44
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4958(9)
_cell_length_b                   17.9197(10)
_cell_length_c                   22.2069(8)
_cell_measurement_temperature    123(2)
_cell_volume                     6166(3)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.137
_refine_diff_density_rms         0.053
_refine_ls_R_factor_obs          0.0620
_cod_database_code               8101161
Crystal structure of (3R,5R,4'S)-2-benzyl-5-bromo-3-(2',2'-dimethyl- 1',3'-dioxolan-4'-yl)-3,4,5,6-tetrahydro-2H-1,2-oxazin-4-one, C~16~H~20~BrNO~4~
Pulz, R.; Schade, W.; Reißig, H.-U.; Rademacher, O.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 73–74; doi:

data_8101162
_publ_section_title
;
Crystal structure of (3R,5R,4'S)-2-benzyl-5-bromo-3-(2',2'-dimethyl-
1',3'-dioxolan-4'-yl)-3,4,5,6-tetrahydro-2H-1,2-oxazin-4-one, C~16~H~20~BrNO~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              73
_journal_page_last               74
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C16 H20 Br N O4'
_chemical_formula_weight         370.24
_chemical_melting_point          332(2)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00(5)
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            4
_cell_length_a                   6.0534(10)
_cell_length_b                   11.703(4)
_cell_length_c                   22.880(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1620.8(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.517
_refine_ls_R_factor_obs          0.0382
_refine_ls_wR_factor_obs         0.0944
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '330-334' was changed to '332(2)' -
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_database_code               8101162
Crystal structure of 5,13,20,27-tetraazonia-32-thia-heptacyclo[25.2.2.2 ^2,5^.2^13,16^.2^17,20^.1^7,11^.1^22,25^]nonatriaconta-2,4,7,9,11 (37),13,15,17,19,22,24,27,29,30,33,35,38-heptadecaene tetrakis(hexafluorophosphate), C~34~H~30~F2~4~N~4~P~4~S
Scheytza, H.; Reißig, H.-U.; Rademacher, O; Hahn, F.; Richter, J.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 75–76; doi:

data_8101163
_publ_section_title
;
Crystal structure of 5,13,20,27-tetraazonia-32-thia-heptacyclo[25.2.2.2
^2,5^.2^13,16^.2^17,20^.1^7,11^.1^22,25^]nonatriaconta-2,4,7,9,11
(37),13,15,17,19,22,24,27,29,30,33,35,38-heptadecaene 
tetrakis(hexafluorophosphate), C~34~H~30~F2~4~N~4~P~4~S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              75
_journal_page_last               76
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C34 H30 F24 N4 P4 S'
_chemical_formula_weight         1106.56
_chemical_temperature_decomposition_gt 543
_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(15)
_cell_angle_beta                 92.641(14)
_cell_angle_gamma                90.000(13)
_cell_formula_units_Z            2
_cell_length_a                   13.417(2)
_cell_length_b                   10.1528(16)
_cell_length_c                   15.402(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2095.8(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.753
_refine_ls_R_factor_obs          0.0448
_refine_ls_wR_factor_obs         0.0996
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified 'more than' ('>') a certain temperature. The value '> 543
K, decomp.' was changed to '543' - it should be numeric and without a
unit designator.

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_database_code               8101163
Crystal structure of 11^0^-methoxy-6-thia-1(1,8)-anthracena-4,8(1,3)- dibenzacyclodeca-2,9-diynaphane, C~33~H~22~OS
Crisp, G. T.; Turner, P. D.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 77–78; doi:

data_8101164
_publ_section_title
;
Crystal structure of 11^0^-methoxy-6-thia-1(1,8)-anthracena-4,8(1,3)-
dibenzacyclodeca-2,9-diynaphane, C~33~H~22~OS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_page_last               78
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C33 H22 O S'
_chemical_formula_sum            'C33 H22 O S'
_chemical_formula_weight         466.60
_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                95.46(6)
_cell_angle_beta                 115.96(5)
_cell_angle_gamma                98.48(5)
_cell_formula_units_Z            2
_cell_length_a                   11.504(7)
_cell_length_b                   11.621(8)
_cell_length_c                   10.337(8)
_cell_measurement_temperature    293
_cell_volume                     1208(1)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.282
_refine_ls_R_factor_obs          0.0746
_refine_ls_wR_factor_obs         0.0881
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 22 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101164
Crystal structure of bis(triethylenetetramine) tris(zirconium) hexa (nitrilotriacetate) tetrahydrate, (NH~3~(CH~2~)~2~NH(CH~2~)~2~NH~2~ (CH~2~)~2~NH~3~)~2~(Zr)~3~(N(CH~2~COO)~3~)~6~ · 4H~2~O
Haussühl, Eiken; Haussühl, Siegfried; Schreuer, Jürgen; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 98–100; doi:

data_8101165
_publ_section_title
;
Crystal structure of bis(triethylenetetramine) tris(zirconium) hexa
(nitrilotriacetate) tetrahydrate, (NH~3~(CH~2~)~2~NH(CH~2~)~2~NH~2~
(CH~2~)~2~NH~3~)~2~(Zr)~3~(N(CH~2~COO)~3~)~6~ &#x00B7; 4H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              98
_journal_page_last               100
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural
;
NH3 (CH2)2 NH (CH2)2 NH2 (CH2)2 NH3)  (Zr)1.5 (N(CH2COO)3)3 (H2O)2
;
_chemical_formula_sum            'C24 H43 N7 O20 Zr1.5'
_chemical_formula_weight         886.48
_chemical_name_common
;
triethylenetetramine 1.5 zirconium tris(nitrilotriacetate) dihydrate
;
_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                 116.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.146(8)
_cell_length_b                   9.445(2)
_cell_length_c                   21.076(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6979(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      1.685(2)
_refine_ls_R_factor_obs          0.0271
_refine_ls_wR_factor_obs         0.0728
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H43 N7 O20 Zr1.50'
_cod_database_code               8101165
Crystal structure of nickel bis(guanidinium) bis(zirconium) tetra (nitrilotriacetate) dodecahydrate, Ni(C(NH~2~)~3~)~2~(Zr(N(CH~2~COO) ~3~)~2~)~2~ · 12H~2~O
Haussühl, Eiken; Giester, Gerald; Tillmanns, Ekkehart; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 101–102; doi:

data_8101166
_publ_section_title
;
Crystal structure of nickel bis(guanidinium) bis(zirconium) tetra
(nitrilotriacetate) dodecahydrate, Ni(C(NH~2~)~3~)~2~(Zr(N(CH~2~COO)
~3~)~2~)~2~ &#x00B7; 12H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_page_last               102
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural
;
Ni (C(N H2)3)2 (Zr (N(C H2 C O O)3)2)2 (H2 O)12
;
_chemical_formula_sum            'C26 H60 N10 Ni O36 Zr2'
_chemical_formula_weight         1329.99
_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                 92.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.164(2)
_cell_length_b                   10.373(2)
_cell_length_c                   21.431(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2478.2(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      1.779(2)
_exptl_crystal_density_meas_temp 293
_refine_ls_R_factor_obs          0.0200
_refine_ls_wR_factor_obs         0.0480
_cod_depositor_comments
;
The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '1.779 (2) (293 K)' was
modified to '1.779(2)'. New tag '_exptl_crystal_density_meas_temp'
was created. The value of new tag set to - '293'.

Automatic conversion script
Id: cif_fix_values 3130 2015-03-20 13:55:49Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101166