#------------------------------------------------------------------------------
#$Date: 2022-11-10 01:40:13 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245783.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_7245783
loop_
_publ_author_name
'Jabeur, Wiem'
'Msalmi, Rawia'
'Korb, Marcus'
'Hassen, Fredj'
'Guesmi, Ahlem'
'Houas, Ammar'
'Ben Hamadi , Naoufel'
'Naïli, Houcine'
_publ_section_title
;
 Excitation dependent white and red-NIR emission of MnII-based complex
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01138G
_journal_year                    2022
_chemical_formula_moiety         'C10 H14 Cl4 Mn N6, 2(C5 H8 N3)'
_chemical_formula_sum            'C20 H30 Cl4 Mn N12'
_chemical_formula_weight         635.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                108.104(9)
_cell_angle_beta                 96.967(9)
_cell_angle_gamma                110.004(10)
_cell_formula_units_Z            1
_cell_length_a                   7.6700(8)
_cell_length_b                   9.0452(10)
_cell_length_c                   11.0423(10)
_cell_measurement_reflns_used    2442
_cell_measurement_temperature    121.0(4)
_cell_measurement_theta_max      27.5800
_cell_measurement_theta_min      3.7950
_cell_volume                     661.63(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      121.0(4)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4168
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.923
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.447
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0581P)²+0.3191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2052
_reflns_number_total             2312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01138g2.cif
_cod_data_source_block           NH-J3
_cod_original_cell_volume        661.63(13)
_cod_database_code               7245783
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.895
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.3198(4) 0.6975(3) 0.0944(2) 0.0152(5) Uani 1 1 d . . . . .
H1 H 0.2574 0.6567 0.0058 0.018 Uiso 1 1 calc R U . . .
C2 C 0.2602(4) 0.5942(3) 0.1639(2) 0.0168(6) Uani 1 1 d . . . . .
H2 H 0.1604 0.4870 0.1243 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3572(4) 0.6589(3) 0.2961(2) 0.0144(5) Uani 1 1 d . . . . .
C4 C 0.3041(4) 0.5590(4) 0.3815(3) 0.0199(6) Uani 1 1 d . . . . .
H4A H 0.4034 0.5222 0.4021 0.030 Uiso 1 1 calc R U . . .
H4B H 0.1856 0.4617 0.3356 0.030 Uiso 1 1 calc R U . . .
H4C H 0.2892 0.6291 0.4615 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5530(4) 0.9040(3) 0.2764(2) 0.0134(5) Uani 1 1 d . . . . .
C6 C 1.1213(4) 1.2141(4) 0.8720(3) 0.0206(6) Uani 1 1 d . . . . .
H7 H 1.1853 1.2355 0.9567 0.025 Uiso 1 1 calc R U . . .
C7 C 1.1951(4) 1.3204(4) 0.8106(2) 0.0198(6) Uani 1 1 d . . . . .
H8 H 1.3099 1.4156 0.8517 0.024 Uiso 1 1 calc R U . . .
C8 C 1.0915(4) 1.2817(3) 0.6817(3) 0.0167(6) Uani 1 1 d . . . . .
C9 C 1.1592(4) 1.3959(4) 0.6094(3) 0.0237(6) Uani 1 1 d . . . . .
H10A H 1.0576 1.3669 0.5351 0.036 Uiso 1 1 calc R U . . .
H10B H 1.2673 1.3826 0.5794 0.036 Uiso 1 1 calc R U . . .
H10C H 1.1964 1.5117 0.6671 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8623(4) 1.0393(3) 0.6841(2) 0.0164(6) Uani 1 1 d . . . . .
Cl1 Cl 0.56927(9) 0.76596(8) -0.15325(6) 0.01758(19) Uani 1 1 d . . . . .
Cl2 Cl 0.13734(9) 0.83655(8) -0.10759(6) 0.01680(19) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 1.0000 0.0000 0.01298(18) Uani 1 2 d S . P . .
N1 N 0.4627(3) 0.8532(3) 0.14738(19) 0.0133(5) Uani 1 1 d . . . . .
N2 N 0.5024(3) 0.8118(3) 0.3520(2) 0.0153(5) Uani 1 1 d . . . . .
N3 N 0.7007(3) 1.0553(3) 0.3343(3) 0.0187(5) Uani 1 1 d . . . . .
N4 N 0.9549(3) 1.0774(3) 0.8101(2) 0.0190(5) Uani 1 1 d . . . . .
N5 N 0.9312(3) 1.1434(3) 0.6202(2) 0.0148(5) Uani 1 1 d . . . . .
N6 N 0.7042(4) 0.9003(3) 0.6244(3) 0.0211(5) Uani 1 1 d . . . . .
H1N H 0.763(5) 1.084(4) 0.415(3) 0.028(9) Uiso 1 1 d . . . . .
H2N H 0.740(4) 1.102(4) 0.288(3) 0.022(8) Uiso 1 1 d . . . . .
H3N H 0.646(5) 0.877(4) 0.546(3) 0.032(9) Uiso 1 1 d . . . . .
H4N H 0.657(4) 0.854(4) 0.666(3) 0.016(8) Uiso 1 1 d . . . . .
H5N H 0.901(5) 1.007(4) 0.839(3) 0.026(9) 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'
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
N1 C1 C2 123.9(2) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 116.5(2) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
N2 C3 C2 121.5(2) . . ?
N2 C3 C4 117.2(2) . . ?
C2 C3 C4 121.3(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 N2 116.8(2) . . ?
N3 C5 N1 118.7(2) . . ?
N2 C5 N1 124.4(2) . . ?
N4 C6 C7 119.7(2) . . ?
N4 C6 H7 120.1 . . ?
C7 C6 H7 120.1 . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 H8 121.1 . . ?
C8 C7 H8 121.1 . . ?
N5 C8 C7 121.9(2) . . ?
N5 C8 C9 117.1(2) . . ?
C7 C8 C9 121.0(3) . . ?
C8 C9 H10A 109.5 . . ?
C8 C9 H10B 109.5 . . ?
H10A C9 H10B 109.5 . . ?
C8 C9 H10C 109.5 . . ?
H10A C9 H10C 109.5 . . ?
H10B C9 H10C 109.5 . . ?
N6 C10 N5 119.8(2) . . ?
N6 C10 N4 119.7(3) . . ?
N5 C10 N4 120.5(2) . . ?
N1 Mn1 N1 180.00(11) . 2_675 ?
N1 Mn1 Cl1 91.39(5) . 2_675 ?
N1 Mn1 Cl1 88.61(5) 2_675 2_675 ?
N1 Mn1 Cl1 88.60(5) . . ?
N1 Mn1 Cl1 91.40(5) 2_675 . ?
Cl1 Mn1 Cl1 180.0 2_675 . ?
N1 Mn1 Cl2 91.71(5) . 2_675 ?
N1 Mn1 Cl2 88.29(5) 2_675 2_675 ?
Cl1 Mn1 Cl2 91.20(2) 2_675 2_675 ?
Cl1 Mn1 Cl2 88.80(2) . 2_675 ?
N1 Mn1 Cl2 88.29(5) . . ?
N1 Mn1 Cl2 91.71(5) 2_675 . ?
Cl1 Mn1 Cl2 88.80(2) 2_675 . ?
Cl1 Mn1 Cl2 91.20(2) . . ?
Cl2 Mn1 Cl2 180.0 2_675 . ?
C1 N1 C5 115.5(2) . . ?
C1 N1 Mn1 113.26(15) . . ?
C5 N1 Mn1 131.15(17) . . ?
C3 N2 C5 118.2(2) . . ?
C5 N3 H1N 118(2) . . ?
C5 N3 H2N 117(2) . . ?
H1N N3 H2N 123(3) . . ?
C6 N4 C10 121.3(2) . . ?
C6 N4 H5N 126(2) . . ?
C10 N4 H5N 112(2) . . ?
C8 N5 C10 118.8(2) . . ?
C10 N6 H3N 120(2) . . ?
C10 N6 H4N 118(2) . . ?
H3N N6 H4N 121(3) . . ?
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
C1 N1 1.343(3) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.336(3) . ?
C3 C4 1.497(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N3 1.336(3) . ?
C5 N2 1.353(3) . ?
C5 N1 1.363(3) . ?
C6 N4 1.345(4) . ?
C6 C7 1.353(4) . ?
C6 H7 0.9300 . ?
C7 C8 1.416(4) . ?
C7 H8 0.9300 . ?
C8 N5 1.325(3) . ?
C8 C9 1.490(4) . ?
C9 H10A 0.9600 . ?
C9 H10B 0.9600 . ?
C9 H10C 0.9600 . ?
C10 N6 1.317(4) . ?
C10 N5 1.351(3) . ?
C10 N4 1.361(3) . ?
Cl1 Mn1 2.5276(7) . ?
Cl2 Mn1 2.5744(7) . ?
Mn1 N1 2.385(2) . ?
Mn1 N1 2.385(2) 2_675 ?
Mn1 Cl1 2.5276(7) 2_675 ?
Mn1 Cl2 2.5744(7) 2_675 ?
N3 H1N 0.87(3) . ?
N3 H2N 0.78(3) . ?
N4 H5N 0.81(3) . ?
N6 H3N 0.84(3) . ?
N6 H4N 0.76(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 N2 -1.0(4) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
N4 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 N5 -2.3(4) . . . . ?
C6 C7 C8 C9 177.7(2) . . . . ?
C2 C1 N1 C5 2.1(3) . . . . ?
C2 C1 N1 Mn1 -174.30(19) . . . . ?
N3 C5 N1 C1 177.8(2) . . . . ?
N2 C5 N1 C1 -2.9(3) . . . . ?
N3 C5 N1 Mn1 -6.6(3) . . . . ?
N2 C5 N1 Mn1 172.69(17) . . . . ?
C2 C3 N2 C5 0.3(4) . . . . ?
C4 C3 N2 C5 179.8(2) . . . . ?
N3 C5 N2 C3 -178.9(2) . . . . ?
N1 C5 N2 C3 1.8(4) . . . . ?
C7 C6 N4 C10 2.8(4) . . . . ?
N6 C10 N4 C6 176.9(2) . . . . ?
N5 C10 N4 C6 -3.3(4) . . . . ?
C7 C8 N5 C10 1.9(4) . . . . ?
C9 C8 N5 C10 -178.1(2) . . . . ?
N6 C10 N5 C8 -179.3(2) . . . . ?
N4 C10 N5 C8 0.9(4) . . . . ?
