Brilliant triboluminescence in a potential organic‒inorganic hybrid ferroelectric: (Ph3PO)2MnBr2
Tang, Yuan-Yuan; Wang, Zhong-Xia; Li, Peng-Fei; You, Yu-Meng; Stroppa, Alessandro; Xiong, Ren-Gen; Inorganic Chemistry Frontiers 4 (2017) 154–; doi:10.1039/C6QI00148C

data_4349484
_publ_section_title
;
 Brilliant triboluminescence in a potential organic--inorganic hybrid
 ferroelectric: (Ph3PO)2MnBr2
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              154
_journal_paper_doi               10.1039/C6QI00148C
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C36 H30 Br2 Mn O2 P2'
_chemical_formula_sum            'C36 H30 Br2 Mn O2 P2'
_chemical_formula_weight         771.28
_chemical_name_systematic        (Ph3PO)2MnBr2
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-10 deposited with the CCDC.
2016-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                65.31(6)
_cell_angle_beta                 63.75(5)
_cell_angle_gamma                89.72(7)
_cell_formula_units_Z            1
_cell_length_a                   10.013(7)
_cell_length_b                   10.253(7)
_cell_length_c                   10.564(6)
_cell_measurement_reflns_used    322
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.2405
_cell_volume                     862.0(12)
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6372
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             387
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.981(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5651
_refine_ls_number_restraints     383
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                3953
_reflns_number_total             6372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00148c2.cif
_cod_data_source_block           1
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        862.0(11)
_cod_database_code               4349484
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2187
_shelx_hkl_checksum              2769