#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:35:03 +0200 (Mon, 07 Nov 2022) $
#$Revision: 278995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061930.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_7061930
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         'Cl3 Mn, C3 H11 N2'
_chemical_formula_sum            'C3 H11 Cl3 Mn N2'
_chemical_formula_weight         236.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.395(2)
_cell_length_b                   9.493(3)
_cell_length_c                   14.804(4)
_cell_measurement_reflns_used    3717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.55
_cell_volume                     898.7(5)
_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      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5134
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.746
_diffrn_reflns_theta_min         2.549
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0894 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.6630.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             476.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0442
_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/[σ²(Fo²)+(0.0424P)²+1.7031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                984
_reflns_number_total             1119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03588j2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7061930--7061931.cif.'
_cod_original_formula_sum        'C3 H11 N2 Cl3 Mn'
_cod_database_code               7061930
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H2B(0.5) H2A(0.5) H2C(0.5)
3.a Idealised Me refined as rotating group:
 C2(H2B,H2A,H2C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.2771(6) -1.250000 0.3990(2) 0.0287(8) Uani 1 2 d S T P . .
N2 N -0.3313(9) -1.250000 0.3037(3) 0.0482(13) Uani 1 2 d S T P . .
C2 C -0.4728(10) -1.250000 0.4558(4) 0.0560(16) Uani 1 2 d S T P . .
H2B H -0.567866 -1.320078 0.433426 0.084 Uiso 0.5 1 calc GR . . A -1
H2A H -0.537851 -1.158974 0.452745 0.084 Uiso 0.5 1 calc GR . . A -1
H2C H -0.437441 -1.270948 0.517373 0.084 Uiso 0.5 1 calc GR . . A -1
C1 C -0.1571(7) -1.3787(5) 0.4178(3) 0.0544(11) Uani 1 1 d . . . . .
H1A H -0.239409 -1.459600 0.402106 0.082 Uiso 1 1 calc GR . . . .
H1B H -0.122459 -1.382211 0.480839 0.082 Uiso 1 1 calc GR . . . .
H1C H -0.030903 -1.378234 0.382640 0.082 Uiso 1 1 calc GR . . . .
Mn1 Mn -0.59100(9) -1.250000 0.75011(4) 0.0211(2) Uani 1 2 d S T P . .
Cl2 Cl -0.34268(14) -1.250000 0.88259(7) 0.0249(3) Uani 1 2 d S T P . .
Cl1 Cl -0.34087(10) -1.06770(8) 0.68158(5) 0.0268(2) Uani 1 1 d . . . . .
H2 H -0.397(8) -1.174(5) 0.297(3) 0.072(17) Uiso 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'
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'
N N 0.0061 0.0033 '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'
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
N2 N1 C2 110.1(4) . . ?
N2 N1 C1 107.9(3) . 8_535 ?
N2 N1 C1 107.9(3) . . ?
C1 N1 C2 109.2(3) 8_535 . ?
C1 N1 C2 109.2(3) . . ?
C1 N1 C1 112.5(4) . 8_535 ?
N1 N2 H2 104(3) . 8_535 ?
N1 N2 H2 104(3) . . ?
H2 N2 H2 118(7) . 8_535 ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2B C2 H2A 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Mn1 Mn1 Mn1 179.89(4) 6_657 6_557 ?
Cl2 Mn1 Mn1 50.62(3) 6_557 6_557 ?
Cl2 Mn1 Mn1 51.06(3) . 6_657 ?
Cl2 Mn1 Mn1 129.27(4) 6_557 6_657 ?
Cl2 Mn1 Mn1 129.05(4) . 6_557 ?
Cl2 Mn1 Cl2 179.67(4) . 6_557 ?
Cl2 Mn1 Cl1 84.84(3) 6_557 6_557 ?
Cl2 Mn1 Cl1 94.91(3) . 3_426 ?
Cl2 Mn1 Cl1 85.12(3) . . ?
Cl2 Mn1 Cl1 94.91(3) . 6_557 ?
Cl2 Mn1 Cl1 85.12(3) . 8_535 ?
Cl2 Mn1 Cl1 95.12(3) 6_557 8_535 ?
Cl2 Mn1 Cl1 84.84(3) 6_557 3_426 ?
Cl2 Mn1 Cl1 95.12(3) 6_557 . ?
Cl1 Mn1 Mn1 128.59(3) 3_426 6_657 ?
Cl1 Mn1 Mn1 51.47(2) 6_557 6_557 ?
Cl1 Mn1 Mn1 128.54(3) . 6_557 ?
Cl1 Mn1 Mn1 128.59(3) 6_557 6_657 ?
Cl1 Mn1 Mn1 128.54(3) 8_535 6_557 ?
Cl1 Mn1 Mn1 51.40(2) 8_535 6_657 ?
Cl1 Mn1 Mn1 51.47(2) 3_426 6_557 ?
Cl1 Mn1 Mn1 51.40(2) . 6_657 ?
Cl1 Mn1 Cl1 84.83(4) 8_535 . ?
Cl1 Mn1 Cl1 95.12(4) 6_557 . ?
Cl1 Mn1 Cl1 179.94(3) 3_426 . ?
Cl1 Mn1 Cl1 95.12(4) 3_426 8_535 ?
Cl1 Mn1 Cl1 179.94(3) 6_557 8_535 ?
Cl1 Mn1 Cl1 84.92(4) 3_426 6_557 ?
Mn1 Cl2 Mn1 78.32(4) . 6_657 ?
Mn1 Cl1 Mn1 77.13(3) 6_657 . ?
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
N1 N2 1.453(6) . ?
N1 C2 1.508(7) . ?
N1 C1 1.469(4) . ?
N1 C1 1.469(4) 8_535 ?
N2 H2 0.84(5) 8_535 ?
N2 H2 0.84(5) . ?
C2 H2B 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Mn1 Mn1 3.1975(10) 6_657 ?
Mn1 Mn1 3.1975(10) 6_557 ?
Mn1 Cl2 2.5236(12) . ?
Mn1 Cl2 2.5396(12) 6_557 ?
Mn1 Cl1 2.5657(9) . ?
Mn1 Cl1 2.5634(9) 6_557 ?
Mn1 Cl1 2.5657(10) 8_535 ?
Mn1 Cl1 2.5634(9) 3_426 ?
