#------------------------------------------------------------------------------
#$Date: 2023-07-28 00:56:07 +0300 (Fri, 28 Jul 2023) $
#$Revision: 285363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131941.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_7131941
loop_
_publ_author_name
'Liu, Yu-Hang'
'Wu, Yi-Fan'
'Feng, Li-Juan'
'Zhao, Rui-Rui'
'Wang, Shan-Xiao'
'Zhang, Ming-Ming'
'Wang, Dan-Yang'
'Kong, Xiangwen'
'Lei, Xiao-Wu'
_publ_section_title
;
 Reversible Structural Transformations and Color-Tunable Emissions in
 Organic Manganese Halides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02093B
_journal_year                    2023
_chemical_formula_moiety         'Cl4 Mn, C6 H16 N2'
_chemical_formula_sum            'C6 H16 Cl4 Mn N2'
_chemical_formula_weight         312.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.437(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1254(9)
_cell_length_b                   14.520(2)
_cell_length_c                   6.9482(10)
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.81
_cell_volume                     617.96(15)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.806
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0712 before and 0.0359 after correction.
The Ratio of minimum to maximum transmission is 0.7227.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear grayish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.052(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0189
_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)+(0.0171P)²+0.1814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1464
_reflns_number_total             1587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02093b2.cif
_cod_data_source_block           '[dmpz]mncl4'
_cod_original_cell_volume        617.97(16)
_cod_database_code               7131941
_shelxl_version_number           2014-1
_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.
;
_shelx_estimated_absorpt_t_max   0.833
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'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
Mn1 Mn 0.45607(4) 0.2500 0.25623(4) 0.02790(9) Uani 1 2 d S T P . .
Cl3 Cl 0.37383(6) 0.11010(2) 0.10615(5) 0.03876(10) Uani 1 1 d . . . . .
Cl2 Cl 0.32978(8) 0.2500 0.58212(6) 0.04002(12) Uani 1 2 d S T P . .
Cl1 Cl 0.84687(7) 0.2500 0.29652(8) 0.04087(13) Uani 1 2 d S T P . .
N1 N 0.95236(17) 0.42000(7) 0.61977(14) 0.0299(2) Uani 1 1 d . . . . .
H1 H 1.0213 0.3718 0.5425 0.036 Uiso 1 1 calc R . . . .
C1 C 0.78028(19) 0.46593(9) 0.49953(18) 0.0316(3) Uani 1 1 d . . . . .
H1A H 0.7063 0.5120 0.5762 0.038 Uiso 1 1 calc R . . . .
H1B H 0.6730 0.4206 0.4592 0.038 Uiso 1 1 calc R . . . .
C3 C 1.1232(2) 0.48897(9) 0.67561(18) 0.0331(3) Uani 1 1 d . . . . .
H3A H 1.2379 0.4585 0.7485 0.040 Uiso 1 1 calc R . . . .
H3B H 1.0587 0.5357 0.7573 0.040 Uiso 1 1 calc R . . . .
C2 C 0.8541(3) 0.37616(10) 0.7942(2) 0.0439(3) Uani 1 1 d . . . . .
H2A H 0.7875 0.4227 0.8723 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.9662 0.3455 0.8671 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.7455 0.3322 0.7548 0.066 Uiso 1 1 calc GR . . . .
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'
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'
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 Cl3 120.77(2) . 4_565 ?
Cl3 Mn1 Cl2 110.571(12) 4_565 . ?
Cl3 Mn1 Cl2 110.570(13) . . ?
Cl3 Mn1 Cl1 105.226(13) 4_565 . ?
Cl3 Mn1 Cl1 105.226(13) . . ?
Cl2 Mn1 Cl1 102.58(2) . . ?
C1 N1 H1 108.5 . . ?
C1 N1 C3 109.53(9) . . ?
C1 N1 C2 110.79(10) . . ?
C3 N1 H1 108.5 . . ?
C3 N1 C2 111.02(10) . . ?
C2 N1 H1 108.5 . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C3 111.43(10) . 3_766 ?
H1A C1 H1B 108.0 . . ?
C3 C1 H1A 109.3 3_766 . ?
C3 C1 H1B 109.3 3_766 . ?
N1 C3 C1 111.05(10) . 3_766 ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C1 C3 H3A 109.4 3_766 . ?
C1 C3 H3B 109.4 3_766 . ?
H3A C3 H3B 108.0 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 2.3366(4) . ?
Mn1 Cl3 2.3366(4) 4_565 ?
Mn1 Cl2 2.3984(6) . ?
Mn1 Cl1 2.4080(6) . ?
N1 H1 0.9800 . ?
N1 C1 1.4968(15) . ?
N1 C3 1.4972(16) . ?
N1 C2 1.4990(17) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C3 1.5069(18) 3_766 ?
C3 C1 1.5069(18) 3_766 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
