Cu(ii)-Based binuclear compound for the application of photosensitive electronic devices
Dutta, Basudeb; Dey, Arka; Naskar, Kaushik; Ahmed, Faruk; Purkait, Rakesh; Islam, Sakhiul; Ghosh, Soumen; Sinha, Chittaranjan; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; New Journal of Chemistry 42 (2018) 8629–; doi:10.1039/C8NJ00313K

data_7057233
_publ_section_title
;
 Cu(ii)-Based binuclear compound for the application of photosensitive
 electronic devices
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8629
_journal_paper_doi               10.1039/C8NJ00313K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C40 H42 Cl2 Cu2 N6 O16'
_chemical_formula_weight         1060.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-05-15 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                101.860(4)
_cell_angle_beta                 96.035(5)
_cell_angle_gamma                105.536(4)
_cell_formula_units_Z            1
_cell_length_a                   8.3736(8)
_cell_length_b                   10.9069(9)
_cell_length_c                   14.1280(14)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.56
_cell_volume                     1198.9(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.1383
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33320
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    1.071
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+1.1443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5233
_reflns_number_total             5960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00313k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7057233.cif.'
_cod_original_cell_volume        1198.94(19)
_cod_database_code               7057233
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              11588