Four new metal‒organic frameworks based on bi-, tetra-, penta-, and hexa-nuclear clusters derived from 5-(phenyldiazenyl)isophthalic acid: syntheses, structures and properties
He, Hongming; Du, Jianshi; Su, Hongmin; Yuan, Yinhong; Song, Yang; Sun, Fuxing; CrystEngComm 17 (2015) 1201–; doi:10.1039/C4CE01837K

data_7218909
_publ_section_title
;
 Four new metal--organic frameworks based on bi-, tetra-, penta-, and
 hexa-nuclear clusters derived from 5-(phenyldiazenyl)isophthalic acid:
 syntheses, structures and properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1201
_journal_paper_doi               10.1039/C4CE01837K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C276 H198 N42 O86 Zn23'
_chemical_formula_sum            'C276 H198 N42 O86 Zn23'
_chemical_formula_weight         6982.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-27 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   26.6550(4)
_cell_length_b                   26.6550(4)
_cell_length_c                   85.130(3)
_cell_measurement_temperature    293(2)
_cell_volume                     52381(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -113
_diffrn_reflns_number            144362
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Origin
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             21151
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_refine_diff_density_max         4.003
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         14498
_refine_ls_number_restraints     774
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1299P)^2^+442.6216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                11360
_reflns_number_total             14498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01837k2.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7218907--7218910.cif.
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7218909