Solvothermal syntheses, structures, and magnetic properties of three cobalt coordination polymers constructed from naphthalene-1,4-dicarboxylic acid and bis(imidazole) linkers
Dong, Jun-Liang; He, Kun-Huan; Wang, Duo-Zhi; Zhang, Ying-Hui; Wang, Dan-Hong; Journal of Solid State Chemistry 263 (2018) 164–171; doi:10.1016/j.jssc.2018.04.019

data_1561061
_publ_section_title
;
 Solvothermal syntheses, structures, and magnetic properties of three
 cobalt coordination polymers constructed from
 naphthalene-1,4-dicarboxylic acid and bis(imidazole) linkers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              164
_journal_page_last               171
_journal_paper_doi               10.1016/j.jssc.2018.04.019
_journal_volume                  263
_journal_year                    2018
_chemical_formula_moiety         '2(C30 H20 Co2 N4 O7), H2 O'
_chemical_formula_sum            'C60 H42 Co4 N8 O15'
_chemical_formula_weight         1350.74
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 129.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.557(2)
_cell_length_b                   20.778(4)
_cell_length_c                   16.379(5)
_cell_measurement_reflns_used    7460
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.2743
_cell_measurement_theta_min      2.1640
_cell_volume                     2758.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_sigmaI/netI    0.1238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17565
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.7516
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0043(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                3459
_reflns_number_total             4814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-263-164.cif
_cod_data_source_block           3
_cod_original_cell_volume        2758.3(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561061