Achievement of ligand-field induced thermochromic luminescence via two-step single-crystal to single-crystal transformations.
Wu, Yue; Zhang, Xu; Zhang, Yun-Qin; Yang, Ming; Chen, Zhong-Ning; Chemical communications (Cambridge, England) 54 (2018) 13961–13964; doi:10.1039/c8cc08665f

data_7122611
_publ_section_title
;
 Achievement of ligand-field induced thermochromic luminescence via
 two-step single-crystal to single-crystal transformations.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13961
_journal_page_last               13964
_journal_paper_doi               10.1039/c8cc08665f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                85.451(5)
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_cell_measurement_theta_max      25.29
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_cell_volume                     1502.2(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      400(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_theta_full        25.000
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_exptl_absorpt_coefficient_mu    3.232
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_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
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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^)+(0.0748P)^2^+1.1274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3446
_reflns_number_total             5225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           400_K
_cod_depositor_comments
;
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 7122609--7122621.cif.
;
_cod_database_code               7122611
_shelx_shelxl_version_number     2016/6
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_shelx_res_checksum              31320