Studies on Magnetic and Dielectric Properties of Antiferromagnetically Coupled Dinuclear Cu(II) in a One-Dimensional Cu(II) Coordination Polymer
Jana, Srikanta; Ray, Apurba; Chandra, Angeera; El Fallah, M. Salah; Das, Sachindranath; Sinha, Chittaranjan; ACS Omega  (2019) –; doi:10.1021/acsomega.9b02650

data_4517263
_publ_section_title
;
 Studies on Magnetic and Dielectric Properties of Antiferromagnetically
 Coupled Dinuclear Cu(II) in a One-Dimensional Cu(II) Coordination Polymer
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.9b02650
_journal_year                    2019
_chemical_formula_sum            'C36 H31 Cu2 N10 O13'
_chemical_formula_weight         938.81
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 101.146(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.485(3)
_cell_length_b                   20.386(4)
_cell_length_c                   12.655(2)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.52
_cell_volume                     3919.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            75499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       Block
_exptl_crystal_F_000             1916.0
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.281
_refine_diff_density_max         0.482
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0726P)^2^+6.5490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5934
_reflns_number_total             6895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02650_si_002.cif
_cod_data_source_block           IPA_SJ_Cu_a
_cod_original_cell_volume        3919.5(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517263
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              73206
_shelx_hkl_checksum              42696