Investigation of the third-order nonlinear optical properties of a cobalt(II) complex constructed from 4,4'-oxydibenzoic acid and 4,4'-(1H-pyrazole-3,5-diyl)dipyridine.
Zhao, Ning; Lian, Zhaoxun; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229625005133

data_2312865
_publ_section_title
;
 Investigation of the third-order nonlinear optical properties of a
 cobalt(II) complex constructed from 4,4'-oxydibenzoic acid and
 4,4'-(1H-pyrazole-3,5-diyl)dipyridine.
;
_journal_coeditor_code           DG3076
_journal_issue                   7
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625005133
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Co (C14 H9 O5)2 (C13 H10 N4)2 (H2 O1)2]'
_chemical_formula_moiety         'C54 H42 Co N8 O12'
_chemical_formula_sum            'C54 H42 Co N8 O12'
_chemical_formula_weight         1053.88
_chemical_name_systematic
Diaquabis[4-(4-carboxyphenoxy)benzoato-\k<i>O</i>]bis{4-[3-(pyridin-4-yl)-1<i>H</i>-pyrazol-5-yl]pyridine-\k<i>N</i>}cobalt(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.570(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.385(3)
_cell_length_b                   9.6734(9)
_cell_length_c                   14.2837(13)
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.678
_cell_measurement_theta_min      2.655
_cell_volume                     4719.8(7)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14014
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.704
_diffrn_reflns_theta_min         2.188
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+3.3670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                3928
_reflns_number_total             5409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3076sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4719.9(7)
_cod_database_code               2312865
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              23304
_shelx_res_checksum              3623
_cod_database_fobs_code 2312865