Dinuclear cobalt(II) complexes with double phosphate ester bridges and tetradentate ligands having anisole or quinoline appendages
Anjana, S. S.; Varghese, Babu; Prasad, Edamana; Acta Crystallographica Section C 73 (2017) 492–497; doi:10.1107/S2053229617007355

data_2020776
_publ_section_title
;
 Dinuclear cobalt(II) complexes with double phosphate ester bridges and
 tetradentate ligands having anisole or quinoline appendages
;
_journal_coeditor_code           KY3116
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              492
_journal_page_last               497
_journal_paper_doi               10.1107/S2053229617007355
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Co (C12 H10 O4 P1)2 (C19 H19 N3 O1)2] (Cl O4)2'
_chemical_formula_moiety         'C62 H58 Co2 N6 O10 P2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C62 H58 Cl2 Co2 N6 O18 P2'
_chemical_formula_weight         1425.84
_chemical_name_systematic
;Bis(\m-diphenyl
phosphato-\k^2^<i>O</i>:<i>O</i>')bis({2-methoxy-<i>N</i>,<i>N</i>-bis[(pyridin-2-yl)methyl]aniline-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>}cobalt(II)) bis(perchlorate)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 101.5900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0638(2)
_cell_length_b                   14.0258(4)
_cell_length_c                   20.8917(6)
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.46
_cell_volume                     3175.84(14)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS Kappa apex2 CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24243
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         1.760
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.6967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                5642
_reflns_number_total             7780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3116sup1.cif
_cod_data_source_block           1a
_cod_database_code               2020776
_cod_database_fobs_code          2020776
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.898
_shelx_hkl_checksum              25160
_shelx_res_checksum              13999