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_7217051
_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            'C312 H176 N8 O148 Zn28'
_chemical_formula_weight         8234.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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                   32.366(5)
_cell_length_b                   32.366(5)
_cell_length_c                   32.366(5)
_cell_measurement_reflns_used    37820
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.04
_cell_measurement_theta_min      1.26
_cell_volume                     33905(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.4530
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93319
_diffrn_reflns_theta_full        20.04
_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.693
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.657
_refine_ls_R_factor_all          0.3461
_refine_ls_R_factor_gt           0.2841
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5272
_refine_ls_wR_factor_ref         0.5560
_reflns_number_gt                2019
_reflns_number_total             3136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00017j2.cif
_cod_data_source_block           l8_86cua
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        33906(8)
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               7217051