Br2 induced oxidative pore modification of a porous coordination network.
Ohtsu, Hiroyoshi; Kawano, Masaki; Dalton transactions (Cambridge, England : 2003) 45 (2015) 489–493; doi:10.1039/c5dt04122h

data_7037408
_publ_section_title
;
 Br2 induced oxidative pore modification of a porous coordination network.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              489
_journal_page_last               493
_journal_paper_doi               10.1039/c5dt04122h
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         (ZnBr2)3(C18N6)2(I2)
_chemical_formula_sum            'C36 Br6 I2 N12 Zn3'
_chemical_formula_weight         1529.87
_chemical_name_systematic        ' ?'
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_update_record
;
2015-08-27 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.997(1)
_cell_length_b                   12.8596(6)
_cell_length_c                   12.8188(5)
_cell_measurement_temperature    300
_cell_volume                     4944.8(3)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_structure_solution    DASH
_diffrn_ambient_temperature      300
_diffrn_detector                 'Imaging Plate'
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.000000
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL02B2'
_exptl_crystal_density_diffrn    2.0110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2764.00
_pd_block_diffractogram_id       I2@ZnBr-Saddle
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        40.0000
_pd_meas_2theta_range_min        2.5000
_pd_meas_number_of_points        3751
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        40.0000
_pd_proc_2theta_range_min        2.5000
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.01952
_pd_proc_ls_prof_wR_expected     0.08449
_pd_proc_ls_prof_wR_factor       0.02629
_pd_proc_wavelength              1.0000
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.3111
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     265
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.02119
_refine_ls_R_Fsqd_factor         0.02121
_refine_ls_R_I_factor            0.03732
_refine_ls_shift/su_max          1.0E-6
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c5dt04122h2.cif
_cod_data_source_block           I2@ZnBr_Saddle_Network_powder
_cod_depositor_comments
'Adding full bibliography for 7037408--7037410.cif.'
_cod_original_cell_volume        4944.9(4)
_cod_database_code               7037408