Synthesis of an electrically conductive square planar copper(ii) complex and its utilization in the fabrication of a photosensitive Schottky diode device and DFT study
Khan, Samim; Halder, Soumi; Dey, Arka; Dutta, Basudeb; Pratim Ray, Partha; Chattopadhyay, Shouvik; New Journal of Chemistry 44 (2020) 11622–11630; doi:10.1039/D0NJ02162H

data_7059693
_publ_section_title
;
 Synthesis of an electrically conductive square planar copper(ii) complex
 and its utilization in the fabrication of a photosensitive Schottky diode
 device and DFT study
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11622
_journal_page_last               11630
_journal_paper_doi               10.1039/D0NJ02162H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C19 H23 Cu N3 O S'
_chemical_formula_weight         405.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.108(5)
_cell_angle_gamma                90
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.05
_cell_volume                     1916.3(10)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8292
_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_full        24.911
_diffrn_reflns_theta_max         24.911
_diffrn_reflns_theta_min         2.798
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.743
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         3312
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_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0547
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_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^)+(0.0533P)^2^+0.4171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2564
_reflns_number_total             3312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02162h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059693.cif.

 Adding full bibliography for 7059693.cif.
;
_cod_original_cell_volume        1916.4(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7059693
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.787
_shelx_res_checksum              17860