Electrically conductive Cu(II)-based 1D coordination polymer with theoretical insight.
Islam, Sakhiul; Das, Pubali; Maiti, Saswati; Khan, Samim; Maity, Suvendu; Ghosh, Prasanta; Jana, Atish Dipankar; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15323–15331; doi:10.1039/d0dt03098h

data_7705696
_publ_section_title
;
 Electrically conductive Cu(II)-based 1D coordination polymer with
 theoretical insight.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15323
_journal_page_last               15331
_journal_paper_doi               10.1039/d0dt03098h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H21 Cu N3 O6'
_chemical_formula_weight         583.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-03-31 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.472(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8018(10)
_cell_length_b                   10.0911(3)
_cell_length_c                   20.3821(7)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.93
_cell_volume                     5301.9(3)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0591
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38353
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.043
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_min         2.563
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       ractangular
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   0.874
_exptl_transmission_factor_min   0.712
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0387P)^2^+4.0640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6282
_reflns_number_total             9338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03098h2.cif
_cod_data_source_block           1021_a
_cod_depositor_comments          'Adding full bibliography for 7705696.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7705696
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              75779