Isoreticular MOFs based on a rhombic dodecahedral MOP as a tertiary building unit
Kim, Dongwook; Liu, Xinfang; Oh, Minhak; Song, Xiaokai; Zou, Yang; Singh, Devendra; Kim, Kwang S.; Lah, Myoung Soo; CrystEngComm 16 (2014) 6391–; doi:10.1039/c4ce00017j

data_7217052
_publ_section_title
;
 Isoreticular MOFs based on a rhombic dodecahedral MOP as a tertiary
 building unit
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6391
_journal_paper_doi               10.1039/c4ce00017j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C288 H200 N32 O172 Zn28'
_chemical_formula_weight         8691.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           200
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2 2 3'
_symmetry_space_group_name_H-M   'P m -3'
_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            1
_cell_length_a                   31.102(4)
_cell_length_b                   31.102(4)
_cell_length_c                   31.102(4)
_cell_measurement_reflns_used    124327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      1.30
_cell_volume                     30086(7)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18250
_diffrn_reflns_theta_full        19.54
_diffrn_reflns_theta_max         19.54
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.1101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.2876
_reflns_number_gt                1134
_reflns_number_total             1748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00017j2.cif
_cod_data_source_block           p7_60cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        30086(6)
_cod_original_sg_symbol_H-M      Pm-3
_cod_database_code               7217052