Poly[[aquatris(μ-dimethyl phosphato-κ^2^<i>O</i>,<i>O</i>')bis(μ-dimethyl sulfoxide-κ<i>O</i>)(dimethyl sulfoxide-κ<i>O</i>)dimanganese(II)] nitrate monohydrate]
Rafizadeh, Masoud; Amani, Vahid; Aghayan, Hassan; Acta Crystallographica Section E 62 (2006) m2450–m2452; doi:10.1107/S1600536806034398

data_2210624
_publ_section_title
;
 Poly[[aquatris(\m-dimethyl
 phosphato-\k^2^<i>O</i>,<i>O</i>')bis(\m-dimethyl
 sulfoxide-\k<i>O</i>)(dimethyl sulfoxide-\k<i>O</i>)dimanganese(II)]
 nitrate monohydrate]
;
_journal_coeditor_code           HB2132
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2450
_journal_page_last               m2452
_journal_paper_doi               10.1107/S1600536806034398
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn2 (C2 H6 O4 P1)3 (C2 H6 S O)3 (H2 O)], N O3, H2 O'
_chemical_formula_moiety         'C12 H38 Mn2 O16 P3 S3 +, N O3 -, H2 O'
_chemical_formula_sum            'C12 H40 Mn2 N O20 P3 S3'
_chemical_formula_weight         817.42
_chemical_name_systematic
;
Poly[[aquatris(\m-dimethyl phosphato-\k^2^O,O')bis(\m-dimethyl
sulfoxide-\kO)(dimethyl sulfoxide-\kO)dimanganese(II)] nitrate monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.561(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.398(2)
_cell_length_b                   20.877(3)
_cell_length_c                   20.090(3)
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.2
_cell_volume                     6455.8(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71520
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         14050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                7711
_reflns_number_total             14050
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2132.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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        6456.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210624
_cod_database_fobs_code          2210624