Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands
Gómez-Paz,; Carballo,; Lago,; Vázquez-López,; Chemistry 2 (2020) 33–49; doi:10.3390/chemistry2010005

data_1557474
_publ_section_title
;
 Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two
 Bis-Tetrazole Organosulfur Ligands
;
_journal_issue                   1
_journal_name_full               Chemistry
_journal_page_first              33
_journal_page_last               49
_journal_paper_doi               10.3390/chemistry2010005
_journal_volume                  2
_journal_year                    2020
_chemical_formula_moiety         'C3 H5 Cl2 Cu N4 S'
_chemical_formula_sum            'C3 H5 Cl2 Cu N4 S'
_chemical_formula_weight         263.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-09
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.493(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3164(18)
_cell_length_b                   6.5444(6)
_cell_length_c                   12.8543(11)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100.03
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.29
_cell_volume                     1611.1(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.03
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         3.290
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0478 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.9419.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+2.2505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1899
_reflns_number_total             2015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            structures.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1557471--1557474.cif.'
_cod_database_code               1557474
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_shelx_res_checksum              3519
_shelx_hkl_checksum              22499
_olex2_submission_special_instructions 'No special instructions were received'