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_7022547
_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            'C168 H166 N12 O44 Zn8'
_chemical_formula_weight         3580.08
_chemical_name_common            TMOF-1
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                109.978(7)
_cell_angle_beta                 109.835(7)
_cell_angle_gamma                104.489(7)
_cell_formula_units_Z            2
_cell_length_a                   21.898(3)
_cell_length_b                   22.149(3)
_cell_length_c                   24.663(3)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.17
_cell_volume                     9626(3)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.841
_diffrn_reflns_theta_min         1.761
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3700
_exptl_crystal_size_max          2.05
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2371
_refine_ls_number_reflns         57091
_refine_ls_number_restraints     4340
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.169
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.1173P)^2^]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33380
_reflns_number_total             57091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt00079f.txt
_cod_data_source_block           mm109squeeze
_cod_original_cell_volume        9626(2)
_cod_database_code               7022547
_shelxl_version_number           2012-9
_shelx_res_checksum              82898