Copper coordination polymers from cavitand ligands: hierarchical spaces from cage and capsule motifs, and other topologies
Thorp-Greenwood, Flora L.; Ronson, Tanya K.; Hardie, Michaele J.; Chem. Sci. 6 (2015) 5779–; doi:10.1039/C5SC01801C

data_1529088
_publ_section_title
;
 Copper coordination polymers from cavitand ligands: hierarchical spaces
 from cage and capsule motifs, and other topologies
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5779
_journal_paper_doi               10.1039/C5SC01801C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C133 H99 Cu5.5 N17 O31'
_chemical_formula_weight         2780.76
_chemical_name_systematic
; 
 tris(iso-nicotinoyl)cyclotriguaiacyclene copper cyanide
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   29.5994(13)
_cell_length_b                   29.5994(13)
_cell_length_c                   52.255(4)
_cell_measurement_temperature    100(2)
_cell_volume                     39648(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Agilent Supernova'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            23481
_diffrn_reflns_theta_full        51.44
_diffrn_reflns_theta_max         51.44
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9221
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8541
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.774
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1855P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2828
_reflns_number_gt                3405
_reflns_number_total             9343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01801c2.cif
_cod_data_source_block           c:\
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529088--1529094.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C133 H99 Cu5.50 N17 O31'
_cod_database_code               1529088