The role of weak interactions in controlling the mode of interpenetration in hybrid ultramicroporous materials.
Bajpai, Alankriti; Lusi, Matteo; Zaworotko, Michael J.; Chemical communications (Cambridge, England) 53 (2017) 3978–; doi:10.1039/c6cc10217d

data_7119779
_publ_section_title
;
 The role of weak interactions in controlling the mode of interpenetration
 in hybrid ultramicroporous materials.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3978
_journal_paper_doi               10.1039/c6cc10217d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C40 H24 Cu F6 N4 Si'
_chemical_formula_weight         766.26
_chemical_name_systematic        SIFSIX-15-Cu-i
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.9341(13)
_cell_length_b                   28.0390(13)
_cell_length_c                   7.9233(4)
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2
_cell_volume                     6650.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            46517
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        61.445
_diffrn_reflns_theta_max         61.445
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.765
_exptl_crystal_description       needle
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.244
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.1026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1678P)^2^+56.9588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.2877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2416
_reflns_number_total             2835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc10217d2.cif
_cod_data_source_block           SIFSIX-15-Cu-i
_cod_depositor_comments
'Adding full bibliography for 7119779--7119781.cif.'
_cod_database_code               7119779
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              28234
_shelx_hkl_checksum              8125