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_7241169
_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_sum            'C79 H61 Cl6 Cu3 N6 O14'
_chemical_formula_weight         1721.65
_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_block_doi                 10.5517/ccdc.csd.cc24l9ln
_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                79.854(4)
_cell_angle_beta                 86.664(4)
_cell_angle_gamma                82.954(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3784(10)
_cell_length_b                   13.4372(10)
_cell_length_c                   22.8411(17)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.94
_cell_volume                     4008.6(5)
_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      290(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13945
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.075
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_min         2.892
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       prism
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.714
_exptl_transmission_factor_min   0.562
_refine_diff_density_max         2.566
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         13945
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0922
_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^)+(0.1190P)^2^+21.8831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9856
_reflns_number_total             13945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00831a2.cif
_cod_data_source_block           1158Ex_0m_a_tw
_cod_database_code               7241169
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              42921