#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:35:03 +0200 (Mon, 07 Nov 2022) $
#$Revision: 278995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061931.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061931
loop_
_publ_author_name
'You, Xiuli'
'Wang, Lingyu'
'Peng, Ziqin'
'Wei, Zhenhong'
_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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.27086(6) 0.59962(4) 0.23478(4) 0.0369(2) Uani 1 1 d . . .
F1 F 0.3012(9) 0.5215(4) 0.6557(4) 0.185(3) Uani 1 1 d . . .
F2 F 0.1145(4) 0.2480(3) 0.6486(3) 0.0925(11) Uani 1 1 d . . .
N1 N 0.2237(5) 0.5847(3) 0.8593(3) 0.0568(11) Uani 1 1 d U . .
N2 N 0.2730(4) 0.3179(2) 0.4714(2) 0.0403(8) Uani 1 1 d . . .
C1 C 0.2980(12) 0.6565(7) 0.9121(8) 0.192(6) Uani 1 1 d . . .
H1A H 0.3440 0.6357 0.9739 0.288 Uiso 1 1 calc R . .
H1B H 0.2297 0.7013 0.9245 0.288 Uiso 1 1 calc R . .
H1C H 0.3693 0.6801 0.8727 0.288 Uiso 1 1 calc R . .
C2 C 0.2982(10) 0.4987(5) 0.8701(6) 0.121(3) Uani 1 1 d . . .
H2A H 0.3193 0.4856 0.9392 0.182 Uiso 1 1 calc R . .
H2B H 0.3863 0.5010 0.8387 0.182 Uiso 1 1 calc R . .
H2C H 0.2369 0.4541 0.8395 0.182 Uiso 1 1 calc R . .
C3 C 0.0872(8) 0.5723(7) 0.9025(8) 0.135(3) Uani 1 1 d D . .
H3A H 0.0382 0.5223 0.8728 0.203 Uiso 1 1 calc R . .
H3B H 0.0281 0.6233 0.8906 0.203 Uiso 1 1 calc R . .
H3C H 0.1057 0.5631 0.9726 0.203 Uiso 1 1 calc R . .
C4 C 0.1802(12) 0.6074(6) 0.7560(6) 0.152(4) Uani 1 1 d DU . .
H4A H 0.0950 0.5726 0.7374 0.182 Uiso 1 1 calc R . .
H4B H 0.1475 0.6675 0.7575 0.182 Uiso 1 1 calc R . .
C5 C 0.2609(13) 0.6025(5) 0.6777(6) 0.149(5) Uani 1 1 d . . .
H5A H 0.3466 0.6380 0.6918 0.179 Uiso 1 1 calc R . .
H5B H 0.2061 0.6273 0.6201 0.179 Uiso 1 1 calc R . .
C11 C 0.4065(5) 0.3666(4) 0.5025(4) 0.0657(14) Uani 1 1 d . . .
H11A H 0.3920 0.4276 0.4881 0.099 Uiso 1 1 calc R . .
H11B H 0.4838 0.3449 0.4671 0.099 Uiso 1 1 calc R . .
H11C H 0.4306 0.3591 0.5723 0.099 Uiso 1 1 calc R . .
C12 C 0.2941(6) 0.2222(3) 0.4904(4) 0.0598(13) Uani 1 1 d . . .
H12A H 0.3290 0.2132 0.5585 0.090 Uiso 1 1 calc R . .
H12B H 0.3629 0.1997 0.4484 0.090 Uiso 1 1 calc R . .
H12C H 0.2039 0.1924 0.4765 0.090 Uiso 1 1 calc R . .
C13 C 0.2394(5) 0.3314(3) 0.3633(3) 0.0538(12) Uani 1 1 d . . .
H13A H 0.1510 0.3021 0.3416 0.081 Uiso 1 1 calc R . .
H13B H 0.3162 0.3081 0.3286 0.081 Uiso 1 1 calc R . .
H13C H 0.2294 0.3928 0.3496 0.081 Uiso 1 1 calc R . .
C14 C 0.1462(5) 0.3510(3) 0.5233(3) 0.0526(11) Uani 1 1 d . . .
H14A H 0.1383 0.4135 0.5127 0.063 Uiso 1 1 calc R . .
H14B H 0.0591 0.3245 0.4918 0.063 Uiso 1 1 calc R . .
C15 C 0.1516(6) 0.3341(4) 0.6320(4) 0.0623(13) Uani 1 1 d . . .
H15A H 0.2479 0.3455 0.6627 0.075 Uiso 1 1 calc R . .
H15B H 0.0852 0.3729 0.6616 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.47662(13) 0.68887(9) 0.22403(11) 0.0662(4) Uani 1 1 d . . .
Cl2 Cl 0.07083(14) 0.67206(9) 0.14970(10) 0.0668(4) Uani 1 1 d . . .
Cl3 Cl 0.30375(16) 0.46570(8) 0.15374(10) 0.0632(4) Uani 1 1 d . . .
Cl4 Cl 0.22332(15) 0.58201(9) 0.40281(8) 0.0612(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Mn1 Cl1 109.36(6) . . ?
Cl3 Mn1 Cl2 108.03(5) . . ?
Cl1 Mn1 Cl2 107.71(6) . . ?
Cl3 Mn1 Cl4 113.06(5) . . ?
Cl1 Mn1 Cl4 110.37(5) . . ?
Cl2 Mn1 Cl4 108.13(5) . . ?
C1 N1 C4 111.7(7) . . ?
C1 N1 C3 107.1(6) . . ?
C4 N1 C3 103.9(7) . . ?
C1 N1 C2 115.1(7) . . ?
C4 N1 C2 113.0(5) . . ?
C3 N1 C2 105.1(6) . . ?
C11 N2 C13 107.8(4) . . ?
C11 N2 C12 110.5(4) . . ?
C13 N2 C12 108.5(3) . . ?
C11 N2 C14 111.8(4) . . ?
C13 N2 C14 108.1(3) . . ?
C12 N2 C14 110.0(4) . . ?
C5 C4 N1 127.6(9) . . ?
C4 C5 F1 114.3(8) . . ?
C15 C14 N2 116.4(4) . . ?
F2 C15 C14 109.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl3 2.3591(13) . ?
Mn1 Cl1 2.3695(13) . ?
Mn1 Cl2 2.3738(13) . ?
Mn1 Cl4 2.3761(14) . ?
F1 C5 1.338(9) . ?
F2 C15 1.385(7) . ?
N1 C1 1.452(9) . ?
N1 C4 1.462(9) . ?
N1 C3 1.461(9) . ?
N1 C2 1.489(8) . ?
N2 C11 1.478(6) . ?
N2 C13 1.485(5) . ?
N2 C12 1.497(5) . ?
N2 C14 1.516(6) . ?
C4 C5 1.359(12) . ?
C14 C15 1.492(7) . ?
