Two isomorphous imidazole (Him) complexes: [<i>M</i>Cl~2~(Him)~2~(H~2~O)~2~] (<i>M</i>=Co and Ni)
Ana María Atria; Piedad Cortés; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 59 (2003) m396–m398; doi:10.1107/S0108270103018080

data_2013644
_publ_section_title
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 Two isomorphous imidazole (Him) complexes:
 [<i>M</i>Cl~2~(Him)~2~(H~2~O)~2~] (<i>M</i>=Co and Ni)
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m396
_journal_page_last               m398
_journal_paper_doi               10.1107/S0108270103018080
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni Cl2 (C3 H4 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C6 H12 Cl2 N4 Ni O2'
_chemical_formula_sum            'C6 H12 Cl2 N4 Ni O2'
_chemical_formula_weight         301.80
_chemical_name_systematic
;
aquadichlorobis(1H-imidazole)nickel(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1185(7)
_cell_length_b                   7.9344(6)
_cell_length_c                   15.5636(12)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      3.01
_cell_volume                     1126.02(15)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 1994)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6136
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1301
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                1018
_reflns_number_total             1301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1575.cif
_cod_data_source_block           II
_cod_depositor_comments
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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 

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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2013644