Poly[diaqua-di-μ~3~-malonato-μ-pyrazine-dimanganese(II)]
Li, Zhong-Fang; Wang, Su-Wen; Zhang, Qian; Yu, Xian-Jin; Acta Crystallographica Section E 63 (2007) m2360–m2360; doi:10.1107/S1600536807039773

data_2215100
_publ_section_title
;
 Poly[diaqua-di-\m~3~-malonato-\m-pyrazine-dimanganese(II)]
;
_journal_coeditor_code           GG2036
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2360
_journal_page_last               m2360
_journal_paper_doi               10.1107/S1600536807039773
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn2 (C3 H2 O4)2 (C4 H4 N2) (H2 O)2]'
_chemical_formula_moiety         'C10 H12 Mn2 N2 O10'
_chemical_formula_sum            'C10 H12 Mn2 N2 O10'
_chemical_formula_weight         430.10
_chemical_name_systematic
;
Poly[diaquadi-\m~3~-malonato-\m-pyrazine-dimanganese(II)]
;
_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                 92.1820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0127(10)
_cell_length_b                   14.490(2)
_cell_length_c                   7.3711(10)
_cell_measurement_reflns_used    1314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.81
_cell_volume                     748.46(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2397
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.6796
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.402
_refine_ls_extinction_coef       0.051(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1314
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+2.2589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                1103
_reflns_number_total             1314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2036.cif
_cod_data_source_block           I
_cod_original_cell_volume        748.45(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215100
_cod_database_fobs_code          2215100