<i>catena</i>-Poly[[manganese(II)-tris(μ-betaine-κ^2^<i>O</i>:<i>O</i>')] tetrabromidomanganate(IV)
Kocadag, Maria; Fleck, Michel; Bohatý, Ladislav; Acta Crystallographica Section E 64 (2008) m1273–m1274; doi:10.1107/S1600536808028912

data_2219589
_publ_section_title
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 <i>catena</i>-Poly[[manganese(II)-tris(\m-betaine-\k^2^<i>O</i>:<i>O</i>')]
 tetrabromidomanganate(IV)
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_journal_coeditor_code           HB2779
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1273
_journal_page_last               m1274
_journal_paper_doi               10.1107/S1600536808028912
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C5 H11 N O2)3] , Mn Br4'
_chemical_formula_moiety         'C15 H33 Mn N3 O6 2+ , Mn Br4 2-'
_chemical_formula_sum            'C15 H33 Br4 Mn2 N3 O6'
_chemical_formula_weight         780.96
_chemical_name_common            'Betaine Manganese Bromide'
_chemical_name_systematic
;
catena-Poly[[manganese(II)-tris(\m-betaine-\k^2^<i>O</i>:<i>O</i>')]
tetrabromidomanganese(IV)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                66.557(6)
_cell_angle_beta                 86.063(7)
_cell_angle_gamma                89.249(7)
_cell_formula_units_Z            2
_cell_length_a                   9.140(2)
_cell_length_b                   12.700(2)
_cell_length_c                   12.871(3)
_cell_measurement_reflns_used    1294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.8
_cell_volume                     1367.3(5)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff <i>et al.</i>,  1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.1
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f-scan and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17423
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.800
_exptl_absorpt_correction_T_max  0.130
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.878
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         7836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0151P)^2^+6.4946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                5085
_reflns_number_total             7836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2779.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1367.3(4)
_cod_database_code               2219589
_cod_database_fobs_code          2219589