An infinite chainmail of M6L6 metallacycles featuring multiple Borromean links
Flora L. Thorp-Greenwood; Alexander N. Kulak; Michaele J. Hardie; Nature Chemistry 7 (2015) 526–531; doi:10.1038/nchem.2259

data_1551478
_publ_section_title
;
 An infinite chainmail of M6L6 metallacycles featuring multiple Borromean
 links
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              526
_journal_page_last               531
_journal_paper_doi               10.1038/nchem.2259
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C266 H240 Br12 Cu6 N18 O63 S7'
_chemical_formula_weight         6261.34
_chemical_name_systematic
; 
 tris(iso-nicotinoyl)cyclotriguaiacyclene copper bromide
;
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   38.1839(2)
_cell_length_b                   38.1839(2)
_cell_length_c                   57.9645(4)
_cell_measurement_temperature    100(2)
_cell_volume                     73190.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            206597
_diffrn_reflns_theta_full        51.27
_diffrn_reflns_theta_max         51.27
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             28548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.760
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.808
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1603
_refine_ls_number_reflns         17582
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      1.796
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3568
_refine_ls_wR_factor_ref         0.3698
_reflns_number_gt                16158
_reflns_number_total             17582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2259-s2.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        73190.2(7)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1551478