Multifunctional coordination polymers based on copper(i) and mercaptonicotinic ligands: synthesis, and structural, optical and electrical characterization.
Hassanein, Khaled; Cappuccino, Chiara; Amo-Ochoa, Pilar; López-Molina, Jesús; Maini, Lucia; Bandini, Elisa; Ventura, Barbara; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10545–10553; doi:10.1039/d0dt01127d

data_7704915
_publ_section_title
;
 Multifunctional coordination polymers based on copper(i) and
 mercaptonicotinic ligands: synthesis, and structural, optical and
 electrical characterization.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10545
_journal_page_last               10553
_journal_paper_doi               10.1039/d0dt01127d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C14 H11 Cu2 I2 N3 O4 S2'
_chemical_formula_sum            'C14 H11 Cu2 I2 N3 O4 S2'
_chemical_formula_weight         730.285
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.236(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4346(7)
_cell_length_b                   4.2211(2)
_cell_length_c                   28.6476(14)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6940
_cell_measurement_theta_min      3.9110
_cell_volume                     2186.47(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9060
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         3.308
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.0120
_exptl_crystal_size_mid          0.0070
_exptl_crystal_size_min          0.0040
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.8438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3308
_reflns_number_total             4287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01127d2.cif
_cod_data_source_block           CP3
_cod_depositor_comments
;Adding full bibliography for 7704915--7704918.cif.

 Adding full bibliography for 7704915--7704918.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704915
_shelx_res_checksum              7531
_shelx_fab_checksum              4473