<i>catena</i>-Poly[[[tetraaquacobalt(III)]-μ-1<i>H</i>-imidazole-1,3-diyldiacetato-κ^2^<i>O</i>:<i>O</i>'] chloride hydroxide dihydrate]
Zhang, Xian-Fa; Gao, Shan; Huo, Li-Hua; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m3418–m3419; doi:10.1107/S1600536806047982

data_2211340
_publ_section_title
;<i>catena</i>-Poly[[[tetraaquacobalt(III)]-\m-1<i>H</i>-imidazole-1,3-diyldiacetato-\k^2^<i>O</i>:<i>O</i>']
 chloride hydroxide dihydrate]
;
_journal_coeditor_code           CI2219
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3418
_journal_page_last               m3419
_journal_paper_doi               10.1107/S1600536806047982
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C7 H7 N2 O4)(H2 O )4] (Cl)(OH) , 2H2 O'
_chemical_formula_moiety
'[(C7 H7 N2 O4) (H2 O)4 Co] +, [Cl] -, [O H] -, 2H2 O'
_chemical_formula_sum            'C7 H20 Cl Co N2 O11'
_chemical_formula_weight         402.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 94.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.245(4)
_cell_length_b                   11.744(7)
_cell_length_c                   13.030(7)
_cell_measurement_reflns_used    6016
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     800.2(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.075
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7919
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+3.1848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.192
_refine_ls_wR_factor_ref         0.201
_reflns_number_gt                1506
_reflns_number_total             1920
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2219.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2211340
_cod_database_fobs_code          2211340