Metal‒organic frameworks from novel flexible triptycene- and pentiptycene-based ligands
Crane, Angela K.; Wong, Elaine Y. L.; MacLachlan, Mark J.; CrystEngComm 15 (2013) 9811–; doi:10.1039/c3ce41459k

data_7238863
_publ_section_title
;
 Metal--organic frameworks from novel flexible triptycene- and
 pentiptycene-based ligands
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9811
_journal_paper_doi               10.1039/c3ce41459k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'4(C46 H32 N2 O6 Zn), 5(C6 H5 Cl), 3(C3 H7 N O)'
_chemical_formula_sum            'C223 H174 Cl5 N11 O27 Zn4'
_chemical_formula_weight         3878.67
_chemical_name_common            TMOF-3-bipy
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.376(4)
_cell_angle_beta                 82.666(4)
_cell_angle_gamma                78.759(4)
_cell_formula_units_Z            1
_cell_length_a                   11.3952(7)
_cell_length_b                   16.0546(9)
_cell_length_c                   25.1653(16)
_cell_measurement_reflns_used    41065
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      65.653
_cell_measurement_theta_min      3.214
_cell_volume                     4465.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1998)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41065
_diffrn_reflns_theta_full        66.43
_diffrn_reflns_theta_max         66.43
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  0.6786
_exptl_absorpt_correction_T_min  0.5143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2005
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         15214
_refine_ls_number_restraints     2388
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1704P)^2^+2.1700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                12988
_reflns_number_total             15214
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41459k.txt
_cod_data_source_block           mm155
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238863