A novel metal-organic coordination polymer for selective adsorption of CO2 over CH4.
Mu, Bin; Li, Feng; Walton, Krista S; Chemical communications (Cambridge, England) 34 (2009) 2493–2495; doi:10.1039/b819828d

data_7104373
_publ_section_title
;
 A novel metal-organic coordination polymer for selective adsorption of
 CO2 over CH4.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2493
_journal_page_last               2495
_journal_paper_doi               10.1039/b819828d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         C456H308Cu16O142
_chemical_formula_sum            'C456 H308 Cu16 O142'
_chemical_formula_weight         9075.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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            1
_cell_length_a                   28.0524(17)
_cell_length_b                   14.8658(9)
_cell_length_c                   28.7818(18)
_cell_measurement_reflns_used    12040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      1.41
_cell_volume                     12002.6(13)
_computing_cell_refinement       'CrystalClear (Bruker SMART APEX CCD)'
_computing_data_collection       'CrystalClear (Bruker SMART APEX CCD)'
_computing_data_reduction        'CrystalClear (Bruker SMART APEX CCD)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            104053
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2007). SADABS. Version 2007/2. Bruker AXS Inc.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         12040
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.768
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1860P)^2^+19.4858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                7643
_reflns_number_total             12040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819828d.txt
_cod_data_source_block           KSU1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               7104373