De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities.
Farha, Omar K.; Yazaydın, A Özgür; Eryazici, Ibrahim; Malliakas, Christos D.; Hauser, Brad G.; Kanatzidis, Mercouri G.; Nguyen, SonBinh T; Snurr, Randall Q.; Hupp, Joseph T.; Nature chemistry 2 (2010) 944–948; doi:10.1038/nchem.834

data_1508131
_publ_contact_author             'Joseph T. Hupp'
_publ_section_title
;
 De novo synthesis of a metal-organic framework material featuring
 ultrahigh surface area and gas storage capacities.
;
_journal_issue                   11
_journal_name_full               'Nature chemistry'
_journal_page_first              944
_journal_page_last               948
_journal_paper_doi               10.1038/nchem.834
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C480 H192 Cu24 O120'
_chemical_formula_weight         9403.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 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            4
_cell_length_a                   59.872(2)
_cell_length_b                   59.872(2)
_cell_length_c                   59.872(2)
_cell_measurement_reflns_used    23680
_cell_measurement_temperature    100(2)
_cell_volume                     214621(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      ' 204 frames, detector distance = 120 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4046
_diffrn_reflns_av_sigmaI/netI    0.1682
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            349803
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.9403
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape2
_exptl_crystal_density_diffrn    0.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.086
_refine_diff_density_min         -4.165
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         8864
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.2518
_refine_ls_R_factor_gt           0.1380
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2692
_reflns_number_gt                5552
_reflns_number_total             8864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.834-s2.cif
_cod_data_source_block           Cu_MOF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        214618(13)
_cod_database_code               1508131