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_7022550
_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            'C76.5 H60.19 N3.5 O16.5 Zn4'
_chemical_formula_weight         1553.95
_chemical_name_common            TMOF-2c
_chemical_name_systematic
;
?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.5020(18)
_cell_length_b                   25.5020(18)
_cell_length_c                   50.469(4)
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      67.17
_cell_measurement_theta_min      3.47
_cell_volume                     32823(4)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            178548
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.773
_diffrn_reflns_theta_min         1.941
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             12731
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.105
_refine_diff_density_max         2.605
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
Flack x determined using 11319 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.048(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1960
_refine_ls_number_reflns         29024
_refine_ls_number_restraints     3297
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.1601P)^2^+83.2967P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                26141
_reflns_number_total             29024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt00079f.txt
_cod_data_source_block           mm164-platon-mask
_cod_original_cell_volume        32823(5)
_cod_original_formula_sum        'C76.50 H60.19 N3.50 O16.50 Zn4'
_cod_database_code               7022550
_shelxl_version_number           2012-9
_shelx_res_checksum              53119