Poly[[aqua[μ~3~-(2,6-^2^H~2~)-isonicotinato-κ^3^<i>N</i>:<i>O</i>:<i>O</i>'][μ~2~-(2,6-^2^H~2~)-isonicotinato-κ^2^<i>N</i>:<i>O</i>]manganese(II)] ethanol solvate]
Dai, Wei; Acta Crystallographica Section E 64 (2008) m1032–; doi:10.1107/S1600536808016206

data_2219147
_publ_section_title
;Poly[[aqua[\m~3~-(2,6-^2^H~2~)-isonicotinato-\k^3^<i>N</i>:<i>O</i>:<i>O</i>'][\m~2~-(2,6-^2^H~2~)-isonicotinato-\k^2^<i>N</i>:<i>O</i>]manganese(II)]
 ethanol solvate]
;
_journal_coeditor_code           RZ2216
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1032
_journal_paper_doi               10.1107/S1600536808016206
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C6 H2 D2 N O2)2 (H2 O)] , C2 H6 O'
_chemical_formula_moiety         'C12 H6 D4 Mn N2 O5 , C2 H6 O'
_chemical_formula_sum            'C14 H12 D4 Mn N2 O6'
_chemical_formula_weight         367.24
_chemical_name_systematic
;Poly[[aqua[\m~3~-(2,6-^2^H~2~)-isonicotinato-\k^3^N:O:O'][\m~2~-(2,6-^2^H~2~)-
isonicotinato-\k^2^N:O]manganese(II)]
 ethanol solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.903(2)
_cell_length_b                   12.180(2)
_cell_length_c                   13.015(3)
_cell_measurement_reflns_used    19580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     1623.9(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (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 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       'CCD profile fitting'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16339
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0401
_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^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                3087
_reflns_number_total             3701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2216.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219147
_cod_database_fobs_code          2219147