Gyroidal metal-organic frameworks by solvothermal subcomponent self-assembly
Yuan Wu; Xiao-Ping Zhou; Ju-Rong Yang; Dan Li; Chem.Commun. 49 (2013) 3413–; doi:10.1039/c3cc39287b

data_7109102
_publ_section_title
;
 Gyroidal metal-organic frameworks by solvothermal subcomponent
 self-assembly
;
_journal_name_full               Chem.Commun.
_journal_page_first              3413
_journal_paper_doi               10.1039/c3cc39287b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C16.25 H26.67 Cd N7.04 O2.6'
_chemical_formula_weight         474.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            96
_cell_length_a                   37.81240(10)
_cell_length_b                   37.81240(10)
_cell_length_c                   37.81240(10)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.925
_cell_measurement_theta_min      2.8602
_cell_volume                     54063.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics    Olex-2
_computing_publication_material  Olex-2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22548
_diffrn_reflns_theta_full        73.07
_diffrn_reflns_theta_max         73.07
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    7.989
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             23260
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Large voids within the structure are filled with ill defined solvate molecules (ethanol and DMF)
and no suitable model for these molecules could be deduced. The
electron density within the voids was thus instead corrected for using the
Squeeze algorithm implemented in Platon.The residual electron
density void was 7900 electrons (or 150 molecules of ethanol and 100 molecules of DMF)
;
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4479
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+65.5450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                2886
_reflns_number_total             4479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39287b.txt
_cod_data_source_block           stu-5
_cod_original_sg_symbol_H-M      Ia-3d
_cod_original_formula_sum        'C16.25 H26.67 Cd N7.04 O2.60'
_cod_database_code               7109102