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_1529092
_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            'C47 H44.5 B Cu F4 N5.5 O11'
_chemical_formula_weight         1012.73
_chemical_name_systematic
; 
 tris(isonicotinoyl)cyclotriguaiacyclene copper(i) tetrafluoroborate
;
_space_group_IT_number           61
_symmetry_cell_setting           Orthorhomic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.459(2)
_cell_length_b                   29.785(7)
_cell_length_c                   34.465(8)
_cell_measurement_temperature    150(2)
_cell_volume                     9710(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_source         'station I19 Diamond light source'
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.2239
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            66625
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.778
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1163
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3412
_refine_ls_wR_factor_ref         0.3652
_reflns_number_gt                7124
_reflns_number_total             9346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01801c2.cif
_cod_data_source_block           c:\
_cod_depositor_comments
'Adding full bibliography for 1529088--1529094.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C47 H44.50 B Cu F4 N5.50 O11'
_cod_database_code               1529092