Tris[<i>N</i>-(3-chlorophenyl)pyridine-2-carboxamidato-κ^2^<i>N</i>,<i>N</i>']cobalt(III) monohydrate
Yang, Qi Yun; Yang, Da Wu; Qi, Jian Ying; Zhou, Zhong Yuan; Chan, Albert S. C.; Acta Crystallographica Section E 61 (2005) m2362–m2364; doi:10.1107/S1600536805030953

data_2207224
_publ_section_title
;Tris[<i>N</i>-(3-chlorophenyl)pyridine-2-carboxamidato-\k^2^<i>N</i>,<i>N</i>']cobalt(III)
 monohydrate
;
_journal_coeditor_code           GH6029
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2362
_journal_page_last               m2364
_journal_paper_doi               10.1107/S1600536805030953
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C12 H8 Cl1 N2 O1)3], H2 O'
_chemical_formula_moiety         'C36 H24 Cl3 Co N6 O3, H2 O'
_chemical_formula_sum            'C36 H26 Cl3 Co N6 O4'
_chemical_formula_weight         771.91
_chemical_name_systematic
;
Tris[N-(3-chlorophenyl)pyridine-2-carboxamidato-\k^2^N,N']cobalt(III)
monohydrate
;
_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
_cell_angle_alpha                102.378(7)
_cell_angle_beta                 93.416(7)
_cell_angle_gamma                113.011(8)
_cell_formula_units_Z            2
_cell_length_a                   9.484(4)
_cell_length_b                   10.796(4)
_cell_length_c                   18.716(8)
_cell_measurement_reflns_used    4728
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1700.8(12)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1997)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10958
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_correction_T_min  0.8579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.981
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.095P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                3641
_reflns_number_total             7631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gh6029.cif
_cod_data_source_block           1
_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_database_code               2207224
_cod_database_fobs_code          2207224