1,6 diammonium tetrachloromanganate
Maris, Thierry; Duplessix, Robert; Leger, Jen-Michel; Chanh, N Guyen Ba; Thesis  (1996) 1–; doi:

data_1559912
_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(\m-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       \w/2\q
_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/[\s^2^(Fo^2^)+(0.1643P)^2^+0.0224P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            2c6mn.cif
_cod_data_source_block           2c6mn
_cod_database_code               1559912