Fabrication of Cu(II) based halobenzoate appended ladder polymers with efficient charge transport property
Islam, Sakhiul; Pal, Baishakhi; Khan, Samim; Maity, Suvendu; Naaz, Sanobar; Ghosh, Prasanta; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; CrystEngComm  (2020) –; doi:10.1039/D0CE00831A

data_7241170
_publ_section_title
;
 Fabrication of Cu(II) based halobenzoate appended ladder polymers with
 efficient charge transport property
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00831A
_journal_year                    2020
_chemical_formula_moiety         'C79 H60 Br6 Cu3 N6 O14'
_chemical_formula_sum            'C79 H60 Br6 Cu3 N6 O14'
_chemical_formula_weight         1988.41
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-07 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                79.506(3)
_cell_angle_beta                 86.899(3)
_cell_angle_gamma                84.385(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3854(7)
_cell_length_b                   13.4317(7)
_cell_length_c                   23.0860(12)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.86
_cell_volume                     4058.8(4)
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_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  0.0580
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64443
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.694
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       prism
_exptl_crystal_F_000             1970
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.821
_exptl_transmission_factor_min   0.474
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         19973
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1166P)^2^+2.8352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9527
_reflns_number_total             19973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00831a2.cif
_cod_data_source_block           1134Ex_0m_a_pl
_cod_database_code               7241170
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              85467