An inorganic-organic hybrid photochromic material with fast response to hard and soft X-rays at room temperature.
Guo, Pei-Yu; Sun, Cai; Zhang, Ning-Ning; Cai, Li-Zhen; Wang, Ming-Sheng; Guo, Guo-Cong; Chemical communications (Cambridge, England) 54 (2018) 4525–4528; doi:10.1039/c8cc00694f

data_7121371
_publ_section_title
;
 An inorganic-organic hybrid photochromic material with fast response to
 hard and soft X-rays at room temperature.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4525
_journal_page_last               4528
_journal_paper_doi               10.1039/c8cc00694f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C16 H16 Br4 N2 O4 Zn2'
_chemical_formula_sum            'C16 H16 Br4 N2 O4 Zn2'
_chemical_formula_weight         750.69
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-23 deposited with the CCDC.
2018-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                78.619(13)
_cell_angle_beta                 86.759(15)
_cell_angle_gamma                86.386(17)
_cell_formula_units_Z            2
_cell_length_a                   6.849(2)
_cell_length_b                   12.673(4)
_cell_length_c                   13.419(4)
_cell_measurement_reflns_used    2886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     1138.4(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.1284
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11754
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         3.100
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    9.150
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_description       Prism
_exptl_crystal_F_000             716
_exptl_crystal_preparation       photochromism
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.054
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2067
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.99
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                2496
_reflns_number_total             4972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00694f2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121371.cif.
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_cod_database_code               7121371
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53069