Diaquabis(pyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)manganese(II) dihydrate
Xie, Hui-Dong; Xie, Cheng-Zhi; Dang, Fang-Fang; Acta Crystallographica Section E 64 (2008) m558–; doi:10.1107/S1600536808006417

data_2217892
_publ_section_title
;
 Diaquabis(pyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)manganese(II)
 dihydrate
;
_journal_coeditor_code           CS2069
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m558
_journal_paper_doi               10.1107/S1600536808006417
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C5 H3 N2 O2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C10 H10 Mn N4 O6, 2H2 O'
_chemical_formula_sum            'C10 H14 Mn N4 O8'
_chemical_formula_weight         373.19
_chemical_name_systematic
;
Diaquabis(pyrazine-2-carboxylato-\k^2^N^1^,O)manganese(II) dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.207(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.233(2)
_cell_length_b                   13.003(4)
_cell_length_c                   8.257(3)
_cell_measurement_reflns_used    931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.97
_cell_volume                     759.0(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4297
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.8384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0336P)^2^+0.3749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                1252
_reflns_number_total             1552
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2069.cif
_cod_data_source_block           I
_cod_original_cell_volume        759.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217892
_cod_database_fobs_code          2217892