Poly[[diaqua(ethanol)bis(μ~3~-pyridine-2,3-dicarboxylato)dimanganese(II)] monohydrate]
Zhao, Yan-Qing; Acta Crystallographica Section E 65 (2009) m1092–; doi:10.1107/S1600536809031948

data_2222985
_publ_section_title
;
 Poly[[diaqua(ethanol)bis(\m~3~-pyridine-2,3-dicarboxylato)dimanganese(II)]
 monohydrate]
;
_journal_coeditor_code           BT5015
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1092
_journal_paper_doi               10.1107/S1600536809031948
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn2 (C7 H3 N O4)2 (C2 H6 O) (H2 O)2], H2 O'
_chemical_formula_moiety         'C16 H16 Mn2 N2 O11, H2 O'
_chemical_formula_sum            'C16 H18 Mn2 N2 O12'
_chemical_formula_weight         540.20
_chemical_name_systematic
;
Poly[[diaqua(ethanol)bis(\m~3~-pyridine-2,3-dicarboxylato)dimanganese(II)]
monohydrate]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.661(3)
_cell_angle_beta                 74.859(3)
_cell_angle_gamma                70.588(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4972(3)
_cell_length_b                   10.2676(4)
_cell_length_c                   12.6508(4)
_cell_measurement_reflns_used    4623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      1.7
_cell_volume                     977.43(6)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11238
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.890
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0787P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                3432
_reflns_number_total             4623
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2222985
_cod_database_fobs_code          2222985