Crystal structure of dichloridobis{μ-2-methoxy-6-[(methylimino)methyl]phenolato}{2-methoxy-6-[(methylimino)methyl]phenolato}cadmium(II)cobalt(III) monohydrate
Vassilyeva, Olga Yu.; Kasyanova, Katerina V.; Kokozay, Vladimir N.; Skelton, Brian W.; Acta Crystallographica Section E Crystallographic Communications 74 (2018) 1532–; doi:10.1107/S2056989018013610

data_2021246
_publ_section_title
;
 Crystal structure of
 dichloridobis{\m-2-methoxy-6-[(methylimino)methyl]phenolato}{2-methoxy-6-[(methylimino)methyl]phenolato}cadmium(II)cobalt(III)
 monohydrate
;
_journal_coeditor_code           LH5882
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1532
_journal_paper_doi               10.1107/S2056989018013610
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Co Cd (C9 H10 N O2)3 Cl2], H2 O'
_chemical_formula_moiety         'C27 H30 Cd Cl2 Co N3 O6, H2 O'
_chemical_formula_sum            'C27 H32 Cd Cl2 Co N3 O7'
_chemical_formula_weight         752.78
_chemical_name_systematic
'Dichloridobis{\m-2-methoxy-6-[(methylimino)methyl]phenolato}{2-methoxy-6-[(methylimino)methyl]phenolato}cadmium(II)cobalt(III) monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4036(2)
_cell_length_b                   21.1588(4)
_cell_length_c                   15.0319(3)
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.888
_cell_measurement_theta_min      3.673
_cell_volume                     2923.10(10)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25774
_diffrn_reflns_theta_full        67.342
_diffrn_reflns_theta_max         67.342
_diffrn_reflns_theta_min         3.663
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.381
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.017
_refine_diff_density_max         2.104
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+8.2206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                4362
_reflns_number_total             5222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5882sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2021246
_shelx_hkl_checksum              46444
_shelx_res_checksum              94812
_cod_database_fobs_code 2021246