Ionothermal synthesis of a photochromic inorganic‒organic complex for colorimetric and portable UV index indication and UVB detection
Wu, Junbiao; Lou, Luqi; Han, Yide; Xu, Yan; Zhang, Xia; Wang, Zhuopeng; RSC Advances 10 (2020) 41720–41726; doi:10.1039/D0RA08300C

data_7241686
_publ_section_title
;
 Ionothermal synthesis of a photochromic inorganic--organic complex for
 colorimetric and portable UV index indication and UVB detection
;
_journal_issue                   68
_journal_name_full               'RSC Advances'
_journal_page_first              41720
_journal_page_last               41726
_journal_paper_doi               10.1039/D0RA08300C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C40 H28 Ga2 N6 O20'
_chemical_formula_weight         1052.12
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-31 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.389(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.667(19)
_cell_length_c                   17.28(3)
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     3978(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Graphite Monochromator'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17943
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.406
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+7.0278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2837
_reflns_number_total             4593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra08300c2.cif
_cod_data_source_block           Ga-DES
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3976(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241686
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              37922