An organic‒inorganic hybrid ferroelectric with strong luminescence and high Curie temperature
Fu, Hanmei; Jiang, Chunli; Lao, Jie; Luo, Chunhua; Lin, Hechun; Peng, Hui; Duan, Chun-Gang; CrystEngComm 22 (2020) 1436–1441; doi:10.1039/C9CE01888C

data_7239759
_publ_section_title
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 An organic--inorganic hybrid ferroelectric with strong luminescence and
 high Curie temperature
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_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1436
_journal_page_last               1441
_journal_paper_doi               10.1039/C9CE01888C
_journal_volume                  22
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         (C10H16N)2MnBr4
_chemical_formula_sum            'C20 H32 Br4 Mn N2'
_chemical_formula_weight         675.05
_chemical_name_systematic        (C10H16N)2MnBr4
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2019-11-10 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 95.161(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5880(12)
_cell_length_b                   9.1464(13)
_cell_length_c                   15.181(3)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      2.92
_cell_volume                     1325.9(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17331
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.570
_diffrn_reflns_theta_min         2.923
_exptl_absorpt_coefficient_mu    11.157
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.3658
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.076(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4621
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0655P)^2^+0.6731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                4382
_reflns_number_total             4621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01888c2.cif
_cod_data_source_block           t_a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_ambient_temperature' value '297 K' was changed to
'297' -- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7239759.cif.

 Adding full bibliography for 7239759.cif.
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_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        C20H32N2MnBr4
_cod_database_code               7239759
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.214
_shelx_estimated_absorpt_t_max   0.214
_shelx_res_checksum              65613