Bis(μ-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium)-κ^2^<i>O</i>^5^:<i>O</i>^1^;κ^2^<i>O</i>^1^:<i>O</i>^5^-[diaqua(phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)] dihydrate
Jiang, Mei-Xiang; Feng, Yun-Long; Acta Crystallographica Section E 65 (2009) m654–; doi:10.1107/S1600536809017668

data_2221895
_publ_section_title
;Bis(\m-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium)-\k^2^<i>O</i>^5^:<i>O</i>^1^;\k^2^<i>O</i>^1^:<i>O</i>^5^-[diaqua(phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)]
 dihydrate
;
_journal_coeditor_code           AT2783
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m654
_journal_paper_doi               10.1107/S1600536809017668
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn2 (C8 H5 N O5)2 (C12 H8 N2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C40 H34 Mn2 N6 O14, 2(H2 O)'
_chemical_formula_sum            'C40 H38 Mn2 N6 O16'
_chemical_formula_weight         968.64
_chemical_name_systematic
;
Bis(\m-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium)-
\k^2^<i>O</i>^5^:<i>O</i>^1^;\k^2^<i>O</i>^1^:<i>O</i>^5^-
[diaqua(phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)] 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.744(10)
_cell_angle_beta                 103.553(10)
_cell_angle_gamma                110.252(7)
_cell_formula_units_Z            1
_cell_length_a                   7.7726(11)
_cell_length_b                   9.9519(14)
_cell_length_c                   15.411(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.81
_cell_volume                     1051.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.1706
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19359
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0514
_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^)+(0.083P)^2^+0.0025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                3675
_reflns_number_total             4779
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2783.cif
_cod_data_source_block           I
_cod_database_code               2221895
_cod_database_fobs_code          2221895