Investigation into the third-order nonlinear optical properties of a three-dimensional cobalt(II) coordination polymer constructed from naphthalene-1,4-dicarboxylic acid and 4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine.
Lian, Zhaoxun; Zhao, Ning; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229625003894

data_2312832
_publ_section_title
;
 Investigation into the third-order nonlinear optical properties of a
 three-dimensional cobalt(II) coordination polymer constructed from
 naphthalene-1,4-dicarboxylic acid and
 4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine.
;
_journal_coeditor_code           DG3071
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625003894
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Co2 (C12 H6 O4)2 (C25 H24 N4 O4) (H2 O1)2]'
_chemical_formula_moiety         'C49 H40 Co2 N4 O14'
_chemical_formula_sum            'C49 H40 Co2 N4 O14'
_chemical_formula_weight         1026.71
_chemical_name_systematic
Poly[diaqua[\m-4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine]bis(\m-naphthalene-1,4-dicarboxylato)dicobalt(II)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
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Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.428(10)
_cell_length_b                   17.871(7)
_cell_length_c                   9.627(4)
_cell_measurement_reflns_used    7409
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.40
_cell_volume                     4547(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
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APEX2 (Bruker, 2009)
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_computing_data_reduction
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SAINT (Bruker, 2009)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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_computing_structure_refinement
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SHELXL (Sheldrick, 2015)
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_computing_structure_solution
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SHELXS1997 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_min         2.252
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.449
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0437P)^2^+1.5327P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code 2312832