A 6-fold interpenetrated ThSi2 topological metal‒organic framework from a nanosized tripodal aromatic acid
Ma, Chunhua; Wu, Yong; Zhang, Jun; Xu, Yan; Tu, Beibei; Zhou, Yaoming; Fang, Min; Liu, Hong-Ke; CrystEngComm 14 (2012) 5166–; doi:10.1039/c2ce25422k

data_7208299
_publ_section_title
;
 A 6-fold interpenetrated ThSi2 topological metal--organic framework from
 a nanosized tripodal aromatic acid
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5166
_journal_paper_doi               10.1039/c2ce25422k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C38 H43 Cd N2 O10.5'
_chemical_formula_weight         808.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 92.7890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.681(2)
_cell_length_b                   9.6928(7)
_cell_length_c                   35.389(3)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.894
_cell_measurement_theta_min      2.271
_cell_volume                     8113.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            20001
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9268
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                4577
_reflns_number_total             7161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25422k.txt
_cod_data_source_block           110701g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8113.5(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C38 H43 Cd N2 O10.50'
_cod_database_code               7208299