<i>catena</i>-Poly[hemi(hexane-1,6-diammonium) [[aquadibromidomanganese(II)]-μ-pyridine-2-carboxylato]]
Kim, Nam-Ho; Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 65 (2009) m621–; doi:10.1107/S1600536809016316

data_2221973
_publ_section_title
;
 <i>catena</i>-Poly[hemi(hexane-1,6-diammonium)
 [[aquadibromidomanganese(II)]-\m-pyridine-2-carboxylato]]
;
_journal_coeditor_code           CS2117
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m621
_journal_paper_doi               10.1107/S1600536809016316
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C6 H18 N2) [Mn Br2 (C6 H4 N O2) (H2 O)]2'
_chemical_formula_moiety         '2(C6 H6 Br2 Mn N O3), C6 H18 N2'
_chemical_formula_sum            'C18 H30 Br4 Mn2 N4 O6'
_chemical_formula_weight         827.98
_chemical_name_systematic
;
<i>catena</i>-Poly[hemi(hexane-1,6-diammonium)
[[aquadibromidomanganese(II)]-\m-pyridine-2-carboxylato]]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.125(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.490(3)
_cell_length_b                   21.510(5)
_cell_length_c                   9.803(2)
_cell_measurement_reflns_used    806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.313
_cell_measurement_theta_min      2.761
_cell_volume                     2844.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7815
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.546
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                1846
_reflns_number_total             2705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2117.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2020-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C9 H15 Br2 Mn N2 O3'
_cod_original_formula_weight         413.99
_cod_original_formula_moiety         'C6 H6 Br2 Mn N O3, C3 H9 N'
_cod_original_formula_iupac        '(C6 H18 N2)0.5 [Mn Br2 (C6 H4 N O2) (H2 O)]'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        2843.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221973
_cod_database_fobs_code          2221973