<i>catena</i>-Poly[tetraaquamanganese(II)-μ-4,4'-bipyridine] <i>catena</i>-poly[[diaquamanganate(II)-di-μ-4-carboxyphenoxyacetato] dihydrate]
Gao, Shan; Huo, Li-Hua; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m2270–m2272; doi:10.1107/S1600536805031910

data_2207198
_publ_section_title
;
 <i>catena</i>-Poly[tetraaquamanganese(II)-\m-4,4'-bipyridine]
 <i>catena</i>-poly[[diaquamanganate(II)-di-\m-4-carboxyphenoxyacetato]
 dihydrate]
;
_journal_coeditor_code           CV6586
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2270
_journal_page_last               m2272
_journal_paper_doi               10.1107/S1600536805031910
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mn (C10 H8 N2) (H2 O)4] [Mn (C9 H6 O5)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety
'C10 H16 Mn N2 O4 2+, C18 H16 Mn O12 2-, 2 H2 O'
_chemical_formula_sum            'C28 H36 Mn2 N2 O18'
_chemical_formula_weight         798.47
_chemical_name_systematic
;
catena-Poly[tetraaquamanganese(II)-\m-4,4'-bipyridine]
catena-poly[diaquamanganate(II)-di-\m-4-carboxyphenoxyacetato] dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.08(3)
_cell_angle_beta                 101.01(3)
_cell_angle_gamma                100.46(3)
_cell_formula_units_Z            1
_cell_length_a                   7.688(2)
_cell_length_b                   10.163(2)
_cell_length_c                   10.797(2)
_cell_measurement_reflns_used    6308
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     809.4(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(3)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6804
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.8256P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                2567
_reflns_number_total             3581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6586.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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:

'_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_database_code               2207198
_cod_database_fobs_code          2207198