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_7121469
_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            'C78 H128 B4 Cl6 Cu12 F12 N28 P2 S12 W4'
_chemical_formula_weight         3886.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 116.535(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.850(7)
_cell_length_b                   35.352(14)
_cell_length_c                   17.915(7)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.54
_cell_volume                     9547(7)
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            209926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         2.212
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.469
_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    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.465
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0860
_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^)+(0.1526P)^2^+332.7245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.3111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7287
_reflns_number_total             11671
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {bbe3f06a-a868-4048-9c2b-5a507adda398}
_cod_data_source_file            c8cc01950a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7121469--7121470.cif.'
_cod_database_code               7121469
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.587
_shelx_res_checksum              1753
_shelx_fab_checksum              93017