Tetraaquabis(6-carboxy-1<i>H</i>-benzimidazole-5-carboxylato-κ<i>N</i>^3^)nickel(II) dimethylformamide disolvate dihydrate
Wang, Hao; Song, Wen-Dong; Li, Shi-Jie; Qin, Pei-Wen; Hu, Shi-Wei; Acta Crystallographica Section E 65 (2009) m1258–; doi:10.1107/S1600536809038069

data_2223501
_publ_section_title
;Tetraaquabis(6-carboxy-1<i>H</i>-benzimidazole-5-carboxylato-\k<i>N</i>^3^)nickel(II)
 dimethylformamide disolvate dihydrate
;
_journal_coeditor_code           NG2646
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1258
_journal_paper_doi               10.1107/S1600536809038069
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni (C9 H5 N2 O4)2 (H2 O)4], 2C3 H7 N O, 2H2 O'
_chemical_formula_moiety         'C18 H18 N4 Ni O12, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C24 H36 N6 Ni O16'
_chemical_formula_weight         723.30
_chemical_name_systematic
;
Tetraaquabis(6-carboxy-1<i>H</i>-benzimidazole-5-carboxylato-
\k<i>N</i>^3^)nickel(II) dimethylformamide disolvate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.80(3)
_cell_angle_beta                 103.03(3)
_cell_angle_gamma                114.04(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5327(17)
_cell_length_b                   9.1387(18)
_cell_length_c                   11.624(2)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.36
_cell_volume                     765.7(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL9 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6116
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2737
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+0.01P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                2613
_reflns_number_total             2737
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2646.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        765.7(3)
_cod_database_code               2223501
_cod_database_fobs_code          2223501