Cu(I)-iodide coordination polymers with aromatic thioamides
Rosendo, Paula; Perles, Josefina; Zamora, Felix; Delgado, Salome; CrystEngComm  (2020) –; doi:10.1039/D0CE00969E

data_7240868
_publ_section_title
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 Cu(I)-iodide coordination polymers with aromatic thioamides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00969E
_journal_year                    2020
_chemical_formula_sum            'C7.33 H6 Cu I N2 O0.33 S'
_chemical_formula_weight         349.95
_chemical_name_common            'CuIPYTBA (THF)_110K'
_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_update_record
;
2020-03-31 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.787(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4081(5)
_cell_length_b                   14.9049(12)
_cell_length_c                   11.2422(8)
_cell_measurement_reflns_used    2149
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      21.5514
_cell_measurement_theta_min      2.3004
_cell_volume                     1215.15(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13632
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    4.470
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear intense red-purple'
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             659
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2224
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+10.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                1632
_reflns_number_total             2224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00969e2.cif
_cod_data_source_block           2LT_02244_110K
_cod_database_code               7240868
_shelx_res_checksum              85834