New metal-organic frameworks from triptycene: structural diversity from bulky bridges.
Crane, Angela K.; Patrick, Brian O.; MacLachlan, Mark J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8026–8033; doi:10.1039/c3dt00079f

data_7022548
_publ_section_title
;
 New metal-organic frameworks from triptycene: structural diversity from
 bulky bridges.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8026
_journal_page_last               8033
_journal_paper_doi               10.1039/c3dt00079f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C87 H84 N7 O20 Zn4'
_chemical_formula_weight         1809.09
_chemical_name_common            TMOF-2a
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.097(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.556(5)
_cell_length_b                   16.330(5)
_cell_length_c                   25.573(5)
_cell_measurement_reflns_used    5133
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.26
_cell_volume                     8165(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APRX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32208
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3740
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.00000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     1644
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.2599
_refine_ls_R_factor_gt           0.1489
_refine_ls_shift/su_max          5.314
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+507.0553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2771
_refine_ls_wR_factor_ref         0.3555
_reflns_number_gt                5422
_reflns_number_total             10441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00079f.txt
_cod_data_source_block           mo_mm129_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7022548