Poly[[hexaaquabis(μ~3~-<i>trans</i>-propene-1,2,3-tricarboxylato)trimanganese(II)] 0.2-hydrate]
Ming-Sheng Wang; Guo-Wei Zhou; Guo-Cong Guo; Jin-Shun Huang; Acta Crystallographica Section E 63 (2007) m2400–m2400; doi:10.1107/S1600536807040172

data_2215096
_publ_section_title
;Poly[[hexaaquabis(\m~3~-<i>trans</i>-propene-1,2,3-tricarboxylato)trimanganese(II)]
 0.2-hydrate]
;
_journal_coeditor_code           GG2031
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2400
_journal_page_last               m2400
_journal_paper_doi               10.1107/S1600536807040172
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn3 (C6 H3 O6)2 (H2 O)6], 0.2H2 O'
_chemical_formula_moiety         'C12 H18 Mn3 O18, 0.2(H2 O)'
_chemical_formula_sum            'C12 H18.4 Mn3 O18.2'
_chemical_formula_weight         618.69
_chemical_name_systematic
;
Poly[[hexaaquabis(\m~3~-trans-propene-1,2,3-tricarboxylato)trimanganese(II)]
0.2-hydrate]
;
_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                 116.367(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.092(7)
_cell_length_b                   9.602(2)
_cell_length_c                   13.897(5)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1680
_cell_volume                     2043.5(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6731
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SPHERE in CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.008P)^2^+2.8742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                1698
_reflns_number_total             1896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' 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 measured' 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        2043.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H18.40 Mn3 O18.20'
_cod_database_code               2215096
_cod_database_fobs_code          2215096