Generation and applications of structure envelopes for porous metal‒organic frameworks
Yakovenko, Andrey A.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Zhou, Hong-Cai; Journal of Applied Crystallography 46 (2013) 346–353; doi:10.1107/S0021889812050935

data_2300381
_publ_section_title
;
 Generation and applications of structure envelopes for porous
 metal--organic frameworks
;
_journal_coeditor_code           fs5026
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              346
_journal_page_last               353
_journal_paper_doi               10.1107/S0021889812050935
_journal_volume                  46
_journal_year                    2013
_chemical_formula_moiety         '(C12 H4 Cu2 O10), (C21)'
_chemical_formula_sum            'C33 H4 Cu2 O10'
_chemical_formula_weight         687.5
_chemical_name_common            HKUST-1
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   26.3167(11)
_cell_length_b                   26.3167(11)
_cell_length_c                   26.3167(11)
_cell_measurement_temperature    100
_cell_volume                     18226.1(13)
_computing_cell_refinement       'FULLPROF (Rodriguez-Carvajal, 1993)'
_computing_molecular_graphics    'Chimera (Pettersen, 2004)'
_computing_publication_material  'Jana 2006 (Petricek, 2006)'
_computing_structure_refinement  'Jana 2006 (Petricek, 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus&Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 '12-analyzer detector system'
_diffrn_measurement_device       'diffractometr at 11-BM line'
_diffrn_radiation_monochromator  'PSL DCM Si(111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45875
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    0.446
_exptl_crystal_density_diffrn    1.5027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8160
_pd_char_colour                  blue
_pd_char_particle_morphology     'crystalline powder'
_pd_instr_location
; 
11-BM-B line diffractometer, APS, Argonne National Lab (USA)
;
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.995
_pd_meas_2theta_range_min        0.499
_pd_meas_number_of_points        49497
_pd_meas_scan_method             cont
_pd_prep_cool_rate               0
_pd_prep_pressure                101.325
_pd_prep_temperature             100(2)
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        21.999
_pd_proc_2theta_range_min        1.001
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0767
_pd_proc_ls_prof_wR_expected     0.0594
_pd_proc_ls_prof_wR_factor       0.0974
_pd_proc_wavelength              0.45875
_pd_spec_mounting                'capton capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10.0
_pd_spec_size_equat              0.9
_pd_spec_size_thick              0.9
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.52
_refine_ls_goodness_of_fit_all   1.640
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    23
_refine_ls_number_parameters     44
_refine_ls_number_restraints     8
_refine_ls_R_I_factor            0.0682
_refine_ls_shift/su_max          0.0208
_refine_ls_shift/su_mean         0.0033
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fs5026.cif
_cod_data_source_block           HKUST1syn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        18226.1(14)
_cod_database_code               2300381