<i>catena</i>-Poly[[[aquamanganese(II)]-di-μ-sulfato-[aquamanganese(II)]-μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)hexane-1,6-diamine] hexahydrate]
Song, Ah-Ran; Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 64 (2008) m44–m44; doi:10.1107/S1600536807063313

data_2217191
_publ_section_title
;<i>catena</i>-Poly[[[aquamanganese(II)]-di-\m-sulfato-[aquamanganese(II)]-\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)hexane-1,6-diamine]
 hexahydrate]
;
_journal_coeditor_code           LN2016
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m44
_journal_page_last               m44
_journal_paper_doi               10.1107/S1600536807063313
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn2 (S O4)2 (C30 H36 N6) (H2 O)2], 6H2 O'
_chemical_formula_moiety         'C30 H40 Mn2 N6 O10 S2, 6(H2 O)'
_chemical_formula_sum            'C30 H52 Mn2 N6 O16 S2'
_chemical_formula_weight         926.78
_chemical_name_systematic
;
catena-Poly[[[aquamanganese(II)]-di-\m-sulfato-[aquamanganese(II)]-\m-
N,N,N',N'-tetrakis(2-pyridylmethyl)hexane-1,6-diamine] hexahydrate]
;
_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                 99.888(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.910(3)
_cell_length_b                   12.5820(17)
_cell_length_c                   15.752(2)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      24.277
_cell_measurement_theta_min      2.208
_cell_volume                     4082.6(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11793
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0794
_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^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                3158
_reflns_number_total             4165
_reflns_threshold_expression     'I > 2\ss(I)'
_cod_data_source_file            ln2016.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4082.7(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217191
_cod_database_fobs_code          2217191