#------------------------------------------------------------------------------
#$Date: 2021-01-03 17:38:41 +0100 (dom 03 de ene de 2021) $
#$Revision: 260388 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/99/1559912.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_1559912
loop_
_publ_author_name
'Maris, Thierry'
'Duplessix, Robert'
'Leger, Jen-Michel'
'Chanh, N Guyen Ba'
_publ_contact_author_id_orcid    0000-0001-9731-4046
_publ_section_title
;
 1,6 diammonium tetrachloromanganate
;
_journal_name_full               Thesis
_journal_page_first              1
_journal_year                    1996
_chemical_formula_moiety         'C6 H18 N2, MnCl4'
_chemical_formula_sum            'C6 H18 Cl4 Mn N2'
_chemical_formula_weight         314.96
_chemical_name_common
'1,6-diaminohexane ammoniun tetrachloromanganate'
_chemical_name_systematic
;
 catena-[1,6 hexanediammoniun bis(μ-chloro)-dichloro-manganate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_contact_author_email      thierry.maris@umontreal.ca
_audit_contact_author_name       'Thierry Maris'
_audit_contact_author_phone      '+1 514 343 6111 3937'
_audit_creation_date             2019-04-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.771(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.294(8)
_cell_length_b                   7.291(5)
_cell_length_c                   7.165(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.64
_cell_measurement_theta_min      8.45
_cell_volume                     693.0(7)
_computing_cell_refinement
;
CAD-4 Software. (1989) Enraf--Nonius, Delft, The Netherlands.
;
_computing_data_collection
;
CAD-4 Software. (1989) Enraf--Nonius, Delft, The Netherlands.
;
_computing_data_reduction
;
XCAD4. (1995) University of Marburg, Germany.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'Scintillation detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0022
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         70.950
_diffrn_reflns_theta_min         3.332
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.562
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North, A. C. T., Phillips, D. C. & Mathews, F. S. 
(1968). Acta Cryst. A24, 351--359. 
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0480
_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)+(0.1643P)²+0.0224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1876
_reflns_Friedel_coverage         0
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1325
_reflns_number_total             1338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2c6mn.cif
_cod_data_source_block           2c6mn
_cod_database_code               1559912
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_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
Cl1 Cl 0.48132(6) 0.26495(8) 0.76137(6) 0.0238(4) Uani 1 1 d . . . . .
Cl2 Cl 0.31457(4) 0.54259(12) 0.46757(9) 0.0279(4) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.500000 0.500000 0.0144(3) Uani 1 2 d S T P . .
C1 C 0.2289(2) 1.0593(5) 0.4366(4) 0.0421(7) Uani 1 1 d . . . . .
H1A H 0.218970 1.052188 0.301475 0.051 Uiso 1 1 calc R . . . .
H1B H 0.227926 1.187827 0.471533 0.051 Uiso 1 1 calc R . . . .
C2 C 0.1453(3) 0.9642(5) 0.5207(7) 0.0459(9) Uani 1 1 d . . . . .
H2A H 0.154945 0.971954 0.655853 0.055 Uiso 1 1 calc R . . . .
H2B H 0.146454 0.835511 0.486427 0.055 Uiso 1 1 calc R . . . .
C3 C 0.0412(3) 1.0457(7) 0.4576(7) 0.0549(10) Uani 1 1 d . . . . .
H3A H 0.040496 1.174840 0.489993 0.066 Uiso 1 1 calc R . . . .
H3B H 0.031152 1.036091 0.322630 0.066 Uiso 1 1 calc R . . . .
N1 N 0.3274(3) 0.9816(4) 0.4954(6) 0.0318(8) Uani 1 1 d . . . . .
H1C H 0.375463 1.044055 0.442448 0.038 Uiso 1 1 calc GR . . . .
H1D H 0.329431 0.864629 0.460198 0.038 Uiso 1 1 calc GR . . . .
H1E H 0.337132 0.988705 0.619254 0.038 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0327(6) 0.0215(5) 0.0172(5) 0.00649(19) 0.0017(3) -0.0018(2)
Cl2 0.0192(5) 0.0297(5) 0.0348(5) -0.0001(3) 0.0016(3) -0.0002(3)
Mn1 0.0179(5) 0.0145(5) 0.0107(5) 0.00043(11) 0.0009(3) 0.00143(14)
C1 0.0243(17) 0.0510(17) 0.0515(17) 0.0150(15) 0.0065(12) 0.0023(14)
C2 0.0207(17) 0.0487(15) 0.068(2) 0.005(2) -0.0018(16) 0.0054(16)
C3 0.0209(19) 0.0643(18) 0.079(3) 0.008(2) -0.0035(17) 0.0076(18)
N1 0.0214(15) 0.0325(15) 0.0416(18) 0.0002(10) 0.0031(13) -0.0052(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Mn1 Cl1 Mn1 167.15(4) . 2_646
Cl1 Mn1 Cl1 180.0 2_656 4_565
Cl1 Mn1 Cl1 180.0 3_666 .
Cl1 Mn1 Cl1 88.50(5) . 4_565
Cl1 Mn1 Cl1 91.50(5) . 2_656
Cl1 Mn1 Cl1 91.50(5) 3_666 4_565
Cl1 Mn1 Cl1 88.50(5) 3_666 2_656
Cl2 Mn1 Cl1 91.15(2) . 2_656
Cl2 Mn1 Cl1 89.50(3) . 3_666
Cl2 Mn1 Cl1 90.50(3) 3_666 3_666
Cl2 Mn1 Cl1 91.15(2) 3_666 4_565
Cl2 Mn1 Cl1 88.85(2) . 4_565
Cl2 Mn1 Cl1 88.85(2) 3_666 2_656
Cl2 Mn1 Cl1 90.50(3) . .
Cl2 Mn1 Cl1 89.50(3) 3_666 .
Cl2 Mn1 Cl2 180.0 . 3_666
H1A C1 H1B 107.8 . .
C2 C1 H1A 109.1 . .
C2 C1 H1B 109.1 . .
N1 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
N1 C1 C2 112.6(3) . .
C1 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
C1 C2 C3 112.6(3) . .
H2A C2 H2B 107.8 . .
C3 C2 H2A 109.1 . .
C3 C2 H2B 109.1 . .
C2 C3 H3A 109.0 . .
C2 C3 H3B 109.0 . .
C3 C3 C2 112.8(5) 3_576 .
C3 C3 H3A 109.0 3_576 .
C3 C3 H3B 109.0 3_576 .
H3A C3 H3B 107.8 . .
C1 N1 H1C 109.5 . .
C1 N1 H1D 109.5 . .
C1 N1 H1E 109.5 . .
H1C N1 H1D 109.5 . .
H1C N1 H1E 109.5 . .
H1D N1 H1E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Mn1 2.5626(12) .
Cl1 Mn1 2.5808(13) 2_646
Cl2 Mn1 2.4803(16) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.472(5) .
C1 N1 1.463(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.546(6) .
C3 C3 1.450(9) 3_576
C3 H3A 0.9700 .
C3 H3B 0.9700 .
N1 H1C 0.8900 .
N1 H1D 0.8900 .
N1 H1E 0.8900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1C Cl1 0.89 2.42 3.296(4) 169.6 4_575 yes
N1 H1D Cl2 0.89 2.36 3.211(4) 160.7 . yes
N1 H1E Cl1 0.89 2.92 3.402(4) 116.0 1_565 yes
N1 H1E Cl2 0.89 2.54 3.403(5) 162.6 4_576 yes
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
C1 C2 C3 C3 -179.1(5) . . . 3_576
N1 C1 C2 C3 -179.7(4) . . . .
