Semiconducting nanostructured copper sulfide thin films from bidentate copper(ii) complexes of N-(dialkylcarbamothioyl)-nitrosubstituted benzamides by chemical vapour deposition
Saeed, Sohail; Rashid, Naghmana; Hussain, Rizwan; Malik, Muhammad Azad; O'Brien, Paul; Wong, Wing-Tak; New Journal of Chemistry 37 (2013) 3214–; doi:10.1039/c3nj00668a

data_7053199
_publ_section_title
;
 Semiconducting nanostructured copper sulfide thin films from bidentate
 copper(ii) complexes of N-(dialkylcarbamothioyl)-nitrosubstituted
 benzamides by chemical vapour deposition
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3214
_journal_paper_doi               10.1039/c3nj00668a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C32 H44 Cu N6 O6 S2'
_chemical_formula_sum            'C32 H44 Cu N6 O6 S2'
_chemical_formula_weight         736.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.325(4)
_cell_angle_beta                 89.305(4)
_cell_angle_gamma                87.573(4)
_cell_formula_units_Z            2
_cell_length_a                   8.585(2)
_cell_length_b                   12.347(3)
_cell_length_c                   17.326(4)
_cell_measurement_reflns_used    10157
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.64
_cell_volume                     1828.7(7)
_computing_cell_refinement       'SAINT v7.34A (Bruker AXS Inc, 2006)'
_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10157
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+1.3544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                4382
_reflns_number_total             6286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3nj00668a.txt
_cod_data_source_block           wt2335w-shelxl
_cod_original_cell_volume        1828.8(8)
_cod_database_code               7053199