Crystal structure of diaqua-bis(2-bromo-4-chloro-6-formylphenolato-κ2 O,O′)cobalt(II), C16H16Cl2CrN3O7
Wu, Qiong; Tang, Yafang; Xu, Li; Lei, Yuan; Liu, Ting; Jiang, Fang; Zi, Qiaoli; Qiao, Yongfeng; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 967–968; doi:10.1515/ncrs-2017-0240

data_8106365
_publ_section_title
;
 Crystal structure of diaqua-bis(2-bromo-4-chloro-6-formylphenolato-\k2
 O,O&#x2032;)cobalt(II), C16H16Cl2CrN3O7
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              967
_journal_page_last               968
_journal_paper_doi               10.1515/ncrs-2017-0240
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C14 H10 Br2 Cl2 Co O6'
_chemical_formula_weight         563.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.578(2)
_cell_length_b                   27.729(11)
_cell_length_c                   8.634(2)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2110
_cell_measurement_theta_min      3.5140
_cell_volume                     1778.7(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.1022
_diffrn_reflns_av_sigmaI/netI    0.1472
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    5.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60899
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0668
_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^)+(0.0351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                1764
_reflns_number_total             3115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0240_suppl.cif
_cod_data_source_block           exp_5543
_cod_original_cell_volume        1778.8(10)
_cod_database_code               8106365