Structure and third-order nonlinear optical properties of the two-dimensional Co^II^ coordination polymer [Co(1,2-BIB)(PA)]~<i>n~</i> {1,2-BIB is 1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene and H~2~PA is phthalic acid}
Liu, Ping; Liu, Qiuxia; Zhao, Ning; An, Caixia; Lian, Zhaoxun; Acta Crystallographica Section C 72 (2016) 890–894; doi:10.1107/S2053229616015928

data_2020640
_publ_section_title
;
 Structure and third-order nonlinear optical properties of the
 two-dimensional Co^II^ coordination polymer [Co(1,2-BIB)(PA)]~<i>n~</i>
 {1,2-BIB is 1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene and H~2~PA is
 phthalic acid}
;
_journal_coeditor_code           OV3080
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              890
_journal_page_last               894
_journal_paper_doi               10.1107/S2053229616015928
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (C8 H4 O4)(C14 H14 N4)]'
_chemical_formula_moiety         'C22 H18 Co N4 O4'
_chemical_formula_sum            'C22 H18 Co N4 O4'
_chemical_formula_weight         461.33
_chemical_name_systematic
Poly[(\m-benzene-1,2-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^){\m-1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^}cobalt(II)]
_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
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.366(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4659(15)
_cell_length_b                   14.4336(17)
_cell_length_c                   11.8490(15)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.37
_cell_volume                     1926.4(4)
_computing_cell_refinement
;
SMART (Bruker, 2009)
;
_computing_data_collection
;
SAINT (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_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, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  '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  0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14006
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         2.368
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0404P)^2^+0.5389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3513
_reflns_number_total             4414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3080sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020640.cif.'
_cod_database_code               2020640
_cod_database_fobs_code          2020640
_shelx_hkl_checksum              41953
_shelx_res_checksum              98616