Syntheses, structures, and magnetic properties of cobalt(II) and nickel(II) coordination polymers based on a V-shaped ligand
Yao, Shuang; Yi, Fei-Yan; Li, Guanghua; Yu, Yang; Wang, Jing-yuan; Liu, Dan; Song, Shu-Yan; Journal of Solid State Chemistry 250 (2017) 6–13; doi:10.1016/j.jssc.2017.03.010

data_1560460
_publ_section_title
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 Syntheses, structures, and magnetic properties of cobalt(II) and
 nickel(II) coordination polymers based on a V-shaped ligand
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              6
_journal_page_last               13
_journal_paper_doi               10.1016/j.jssc.2017.03.010
_journal_volume                  250
_journal_year                    2017
_chemical_formula_moiety         'C36 H28 Co2 N4 O11 S'
_chemical_formula_sum            'C36 H28 Co2 N4 O11 S'
_chemical_formula_weight         842.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                76.62(3)
_cell_angle_beta                 78.22(3)
_cell_angle_gamma                86.49(3)
_cell_formula_units_Z            2
_cell_length_a                   10.099(2)
_cell_length_b                   11.881(2)
_cell_length_c                   16.868(3)
_cell_measurement_reflns_used    6894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.293
_cell_measurement_theta_min      1.925
_cell_volume                     1927.3(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10092
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.293
_diffrn_reflns_theta_min         1.925
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_correction_T_min  0.8857
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3865
_reflns_number_total             6894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-250-6.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1560460
_shelx_res_checksum              16230
_shelx_hkl_checksum              63196