Diaqua[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylene)propane-1,3-diamine]manganese(II) dibromide‒aquabromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylene)propane-1,3-diamine]manganese(II) bromide‒dibromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylene)propane-1,3-diamine]manganese(II) (1/2/1)
Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 65 (2009) m64–m65; doi:10.1107/S1600536808041731

data_2220551
_publ_section_title
;Diaqua[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylene)propane-1,3-diamine]manganese(II)
 dibromide--aquabromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylene)propane-1,3-diamine]manganese(II)
 bromide--dibromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylene)propane-1,3-diamine]manganese(II)
 (1/2/1)
;
_journal_coeditor_code           IM2090
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m64
_journal_page_last               m65
_journal_paper_doi               10.1107/S1600536808041731
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
;
[Mn (C15 H16 N4) (H2 O)2] Br2, 2{[Mn Br (C15 H16 N4) (H2 O)] Br},
[Mn Br2 (C15 H16 N4)]
;
_chemical_formula_moiety
'C15 H20 Mn N4 O2 2+, 2(C15 H18 Br Mn N4 O +), 4(Br -), C15 H16 Br2 Mn N4'
_chemical_formula_sum            'C60 H72 Br8 Mn4 N16 O4'
_chemical_formula_weight         1940.38
_chemical_name_systematic
;
Diaqua[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylene)propane-1,3-\
diamine]manganese(II) dibromide--\
aquabromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylene)propane-1,3-\
diamine]manganese(II) bromide--\
dibromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylene)propane-1,3-\
diamine]manganese(II) (1/2/1)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.111(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.559(2)
_cell_length_b                   9.2318(6)
_cell_length_c                   13.8990(9)
_cell_measurement_reflns_used    5299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.721
_cell_measurement_theta_min      2.322
_cell_volume                     3618.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14779
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.155
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.299
_refine_diff_density_min         -2.374
_refine_ls_abs_structure_details 'Flack (1983), 2901 Friedel pairs'
_refine_ls_abs_structure_Flack   0.060(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                5483
_reflns_number_total             6854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2090.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 
;
_cod_original_cell_volume        3618.2(4)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2220551
_cod_database_fobs_code          2220551