New Porous Crystals of Extended Metal-Catecholates
Hmadeh, Mohamad; Lu, Zheng; Liu, Zheng; Gándara, Felipe; Furukawa, Hiroyasu; Wan, Shun; Augustyn, Veronica; Chang, Rui; Liao, Lei; Zhou, Fei; Perre, Emilie; Ozolins, Vidvuds; Suenaga, Kazu; Duan, Xiangfeng; Dunn, Bruce; Yamamto, Yasuaki; Terasaki, Osamu; Yaghi, Omar M.; Chemistry of Materials 24 (2012) 3511–; doi:10.1021/cm301194a

data_4001679
_publ_section_title
;
 New Porous Crystals of Extended Metal-Catecholates
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3511
_journal_paper_doi               10.1021/cm301194a
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C144 H48 Co18 O160'
_chemical_formula_weight         5398.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_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            1
_cell_length_a                   22.130(3)
_cell_length_b                   22.130(3)
_cell_length_c                   13.310(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5645.1(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'ADSC Q315'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Synchrotron radiation'
_diffrn_radiation_wavelength     0.92017
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17423
_diffrn_reflns_theta_full        20.08
_diffrn_reflns_theta_max         20.08
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2678
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         1717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1151P)^2^+30.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                1442
_reflns_number_total             1717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm301194a_si_002.cif
_cod_data_source_block           cocat
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5645.1(16)
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4001679