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_2020777
_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 P)2 (C21 H18 N4)2] (Cl O4)2'
_chemical_formula_moiety         'C66 H56 Co2 N8 O8 P2 2+, 2(Cl1 O4 -)'
_chemical_formula_sum            'C66 H56 Cl2 Co2 N8 O16 P2'
_chemical_formula_weight         1467.88
_chemical_name_systematic
'Bis(\m-diphenyl phosphato-\k^2^<i>O</i>:<i>O</i>')bis({<i>N</i>,<i>N</i>-bis[(pyridin-2-yl)methyl]quinolin-8-amine-\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                 93.0080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0021(2)
_cell_length_b                   12.8075(3)
_cell_length_c                   19.8373(4)
_cell_measurement_reflns_used    7902
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.42
_cell_volume                     3298.84(11)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19894
_diffrn_reflns_theta_full        24.159
_diffrn_reflns_theta_max         24.159
_diffrn_reflns_theta_min         1.893
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       square
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+3.3390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                4391
_reflns_number_total             5273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3116sup1.cif
_cod_data_source_block           1b
_cod_database_code               2020777
_cod_database_fobs_code          2020777
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.895
_shelx_hkl_checksum              22028
_shelx_res_checksum              16465