Two manganese chloride organic–inorganic hybrid compounds showing strong luminescence and switchable phase transition and dielectric anomaly
You, Xiuli; Wang, Lingyu; Peng, Ziqin; Wei, Zhenhong; New Journal of Chemistry 46 (2022) 20005–20009; doi:10.1039/D2NJ03588J

data_7061931
_publ_section_title
;
 Two manganese chloride organic--inorganic hybrid compounds showing strong
 luminescence and switchable phase transition and dielectric anomaly
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20005
_journal_page_last               20009
_journal_paper_doi               10.1039/D2NJ03588J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '2(C5 H13 F N), Cl4 Mn'
_chemical_formula_sum            'C10 H26 Cl4 F2 Mn N2'
_chemical_formula_weight         409.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.311(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3174(19)
_cell_length_b                   15.306(3)
_cell_length_c                   13.558(3)
_cell_measurement_reflns_used    3351
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.57
_cell_volume                     1925.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11425
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             844.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                3054
_reflns_number_total             4446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj03588j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7061930--7061931.cif.'
_cod_original_cell_volume        1925.234
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7061931