Copper(ii) serves as an efficient additive for metal-directed self-assembly of over 20 thiacyclophanes.
Phan, Ngoc-Minh; Zakharov, Lev N.; Johnson, Darren W.; Chemical communications (Cambridge, England) 54 (2018) 13419–13422; doi:10.1039/c8cc08095j

data_7125353
_publ_section_title
;
 Copper(ii) serves as an efficient additive for metal-directed
 self-assembly of over 20 thiacyclophanes.
;
_journal_issue                   95
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13419
_journal_page_last               13422
_journal_paper_doi               10.1039/c8cc08095j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-01 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8663(5)
_cell_length_b                   8.5571(3)
_cell_length_c                   22.5617(10)
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.68
_cell_measurement_theta_min      3.92
_cell_volume                     2097.88(15)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7433
_diffrn_reflns_point_group_measured_fraction_full 0.965
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_diffrn_reflns_theta_full        66.546
_diffrn_reflns_theta_max         66.546
_diffrn_reflns_theta_min         3.918
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    4.204
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       cut-plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 621 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1802
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0959P)^2^+5.7268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                1550
_reflns_number_total             1802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08095j2.cif
_cod_data_source_block           dwj228o_b
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               7125353
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              32579
_shelx_hkl_checksum              28735