Synthesis and Characterization of Polyhedral-Based Metal‒Organic Frameworks Using a Flexible Bipyrazole Ligand: Topological Analysis and Sorption Property Studies
Tomar, Kapil; Rajak, Richa; Sanda, Suresh; Konar, Sanjit; Crystal Growth & Design 15 (2015) 2732–; doi:10.1021/acs.cgd.5b00056

data_4512979
_publ_section_title
;
 Synthesis and Characterization of Polyhedral-Based Metal--Organic
 Frameworks Using a Flexible Bipyrazole Ligand: Topological Analysis and
 Sorption Property Studies
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2732
_journal_paper_doi               10.1021/acs.cgd.5b00056
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C26 H30 Co N8 O4'
_chemical_formula_sum            'C26 H30 Co N8 O4'
_chemical_formula_weight         577.51
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   19.791(6)
_cell_length_b                   19.791(6)
_cell_length_c                   48.771(15)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.28
_cell_volume                     16544(9)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.1174
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            9676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5418
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_platon_squeeze_details
; 
 ? 
;
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2751
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0668
_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^)+(0.1031P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                1777
_reflns_number_total             2751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00056_si_003.cif
_cod_data_source_block           mo_rr_co_0ma_c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4512910--4512979.cif.
;
_cod_original_sg_symbol_H-M      'R -3c'
_cod_database_code               4512979