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_1557472
_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         'C10 H20 Cl6 Cu3 N16 O2 S4, 2(C4 H6 N2)'
_chemical_formula_sum            'C18 H32 Cl6 Cu3 N20 O2 S4'
_chemical_formula_weight         1092.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                64.067(2)
_cell_angle_beta                 79.492(2)
_cell_angle_gamma                82.134(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7181(5)
_cell_length_b                   12.9961(9)
_cell_length_c                   12.9971(9)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.96
_cell_volume                     1001.29(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0256
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.958
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.8212.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             549
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0218P)^2^+0.5675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5643
_reflns_number_total             6158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            structures.cif
_cod_data_source_block           1.solv
_cod_depositor_comments
'Adding full bibliography for 1557471--1557474.cif.'
_cod_database_code               1557472
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.857
_shelx_estimated_absorpt_t_min   0.584
_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, All O(H,H) groups
2.a Rotating group:
 O1(H1C,H1D)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C41(H41A,H41B,H41C), C22(H22A,H22B,H22C), C31(H31A,H31B,
 H31C)
;
_shelx_res_checksum              7385
_shelx_hkl_checksum              85300
_olex2_submission_special_instructions 'No special instructions were received'