A high connectivity metal‒organic framework with exceptional hydrogen and methane uptake capacities
Liu, Demin; Wu, Haohan; Wang, Shunzhi; Xie, Zhigang; Li, Jing; Lin, Wenbin; Chemical Science 3 (2012) 3032–; doi:10.1039/c2sc20601c

data_1515077
_publ_section_title
;
 A high connectivity metal--organic framework with exceptional hydrogen
 and methane uptake capacities
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3032
_journal_paper_doi               10.1039/c2sc20601c
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C81 H28 Cu2 O18'
_chemical_formula_weight         1416.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_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            4
_cell_length_a                   28.532(3)
_cell_length_b                   33.426(3)
_cell_length_c                   16.0881(14)
_cell_measurement_temperature    296(2)
_cell_volume                     15343(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31034
_diffrn_reflns_theta_full        44.39
_diffrn_reflns_theta_max         44.39
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.7080
_exptl_crystal_density_diffrn    0.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                3024
_reflns_number_total             5918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20601c.txt
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        15343(2)
_cod_original_sg_symbol_H-M      Pban
_cod_database_code               1515077