Rectangle and [2]catenane from cluster modular construction.
Qiu, Xiao-Ting; Yao, Rui; Zhou, Wen-Fa; Liu, Meng-Di; Liu, Quan; Song, Ying-Lin; Young, David J.; Zhang, Wen-Hua; Lang, Jian-Ping; Chemical communications (Cambridge, England) 54 (2018) 4168–4171; doi:10.1039/c8cc01950a

data_7121470
_publ_section_title
;
 Rectangle and [2]catenane from cluster modular construction.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4168
_journal_page_last               4171
_journal_paper_doi               10.1039/c8cc01950a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C72 H87 B2 Cl5 Cu6 F6 N18 O6 S8 W2'
_chemical_formula_weight         2618.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-06 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.034(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.5566(15)
_cell_length_b                   22.6712(15)
_cell_length_c                   36.931(2)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.42
_cell_volume                     22231(2)
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            250032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         1.625
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.515
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of G\"ottingen: G\"ottingen, Germany, 2008.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             10336
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         8.609
_refine_diff_density_min         -2.510
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         27574
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0773
_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^)+(0.0950P)^2^+554.8923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17320
_reflns_number_total             27574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01950a2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
Adding full bibliography for 7121469--7121470.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C144 H174 B4 Cl10 Cu12 F12 N36 O12 S16 W4'
_cod_original_formula_weight         5237.76
_cod_original_formula_units_Z            4
_cod_original_cell_volume        22232(2)
_cod_database_code               7121470
_publcif_datablock.id            {5aea2bd3-3a56-450e-b344-2ea1372b0f3a}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.720
_shelx_res_checksum              3624
_shelx_fab_checksum              21911