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_2300382
_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         'C8.5 H7 Cu1 N5 O2'
_chemical_formula_sum            'C8.5 H7 Cu N5 O2'
_chemical_formula_weight         274.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.087(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.697(2)
_cell_length_b                   9.2637(5)
_cell_length_c                   9.3223(5)
_cell_measurement_temperature    295(2)
_cell_volume                     2225.8(2)
_computing_cell_refinement       'TOPAS v.4.2 (Bruker AXS, 2009)'
_computing_data_reduction        'Fit 2D (Hammersley, 1996)'
_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      295
_diffrn_detector                 'Imaging Plate'
_diffrn_detector_type            Mar345
_diffrn_measurement_device       'diffractometr at 1-BM line'
_diffrn_radiation_monochromator  'PSL DCM Si(111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6065
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    1.274
_exptl_crystal_density_diffrn    1.6391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_pd_char_colour                  blue
_pd_char_particle_morphology     'samll crystalline powder'
_pd_instr_location
; 
1-BM-C line diffractometer, APS, Argonne National Lab (USA)
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        24.994
_pd_meas_2theta_range_min        1.219
_pd_meas_number_of_points        1903
_pd_meas_scan_method             fixed
_pd_prep_cool_rate               180
_pd_prep_pressure                101.325
_pd_prep_temperature             373
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        24.719
_pd_proc_2theta_range_min        1.631
_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        0.0392
_pd_proc_ls_prof_wR_expected     0.0135
_pd_proc_ls_prof_wR_factor       0.0551
_pd_proc_wavelength              0.6065
_pd_spec_mounting                'capton capillary with He exchange gas'
_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_ls_goodness_of_fit_all   4.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    43
_refine_ls_number_parameters     74
_refine_ls_number_restraints     28
_refine_ls_R_I_factor            0.0472
_refine_ls_shift/su_max          0.0182
_refine_ls_shift/su_mean         0.0021
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fs5026.cif
_cod_data_source_block           PCN200a
_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_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8.5 H7 Cu1 N5 O2'
_cod_database_code               2300382