Mixed-motif interpenetration and cross-linking of high-connectivity networks led to robust and porous metal‒organic frameworks with high gas uptake capacities
Wen, Liang; Cheng, Peng; Lin, Wenbin; Chemical Science 3 (2012) 2288–; doi:10.1039/c2sc20172k

data_1515057
_publ_section_title
;
 Mixed-motif interpenetration and cross-linking of high-connectivity
 networks led to robust and porous metal--organic frameworks with high gas
 uptake capacities
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              2288
_journal_paper_doi               10.1039/c2sc20172k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C159 H0 Co5 O25'
_chemical_formula_weight         2604.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.432(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.3772(8)
_cell_length_b                   34.3744(10)
_cell_length_c                   20.7308(7)
_cell_measurement_temperature    293(2)
_cell_volume                     12470.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31032
_diffrn_reflns_theta_full        42.08
_diffrn_reflns_theta_max         42.08
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  0.7624
_exptl_absorpt_correction_T_min  0.7624
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2578
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14527
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                9315
_reflns_number_total             14527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20172k.txt
_cod_data_source_block           Co_p21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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_sg_symbol_H-M      P21
_cod_database_code               1515057