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_7701257
_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         'C67 H81 Cu2 N5 O9 S4'
_chemical_formula_sum            'C67 H81 Cu2 N5 O9 S4'
_chemical_formula_weight         1355.68
_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
;
2019-09-11 deposited with the CCDC.    2019-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                75.653(4)
_cell_angle_beta                 82.818(4)
_cell_angle_gamma                61.305(5)
_cell_formula_units_Z            2
_cell_length_a                   15.1320(8)
_cell_length_b                   15.5740(8)
_cell_length_c                   16.9320(8)
_cell_measurement_reflns_used    7181
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2694
_cell_measurement_theta_min      2.9229
_cell_volume                     3391.0(3)
_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_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21271
_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         2.929
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.1123
_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^)+(0.0013P)^2^+31.8435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.2464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8079
_reflns_number_total             11906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03060c2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7701257--7701259.cif.'
_cod_database_code               7701257
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.984
_plat241
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of   Cu2 Check
RESPONSE: Because of the poor data caused by the crystal quality, Cu2 
atom behaves high Ueq. 
;
_plat242
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of    O5 Check
RESPONSE: Because of the vibration of Cu2 atom, its neighbor atom 
O5 behaves low Ueq. 
;
_shelx_res_checksum              96975
_shelx_fab_checksum              61134