Three thiacalix[4]arene-based Cu(i) coordination polymers: catalytic activities for azide-alkyne cycloaddition reactions and luminescence properties.
Li, Jian-Fang; Du, Peng; Liu, Ying-Ying; Xu, Guo-Hai; Ma, Jian-Fang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3715–3722; doi:10.1039/c9dt03060c

data_7701258
_publ_section_title
;
 Three thiacalix[4]arene-based Cu(i) coordination polymers: catalytic
 activities for azide-alkyne cycloaddition reactions and luminescence
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3715
_journal_page_last               3722
_journal_paper_doi               10.1039/c9dt03060c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C64 H68 Br3 Cu3 N4 O4 S4'
_chemical_formula_sum            'C64 H68 Br3 Cu3 N4 O4 S4'
_chemical_formula_weight         1515.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-12 deposited with the CCDC.    2019-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.212(5)
_cell_angle_beta                 91.375(4)
_cell_angle_gamma                99.797(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9843(7)
_cell_length_b                   16.0778(11)
_cell_length_c                   19.4622(10)
_cell_measurement_reflns_used    5180
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5070
_cell_measurement_theta_min      3.7680
_cell_volume                     3206.3(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20591
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.253
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Strip
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0474P)^2^+2.2683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7683
_reflns_number_total             11234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03060c2.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
'Adding full bibliography for 7701257--7701259.cif.'
_cod_database_code               7701258
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.611
_shelx_res_checksum              69678