<i>catena</i>-Poly[[aqua(pyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)manganese(II)]-μ-pyrazine-2-carboxylato-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
Gao, Yu-Xiang; Wang, Li-Bin; Niu, Yan-Ling; Hao, Lu-Jiang; Acta Crystallographica Section E 63 (2007) m2185–m2185; doi:10.1107/S1600536807034496

data_2214519
_publ_section_title
<i>catena</i>-Poly[[aqua(pyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)manganese(II)]-\m-pyrazine-2-carboxylato-\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
_journal_coeditor_code           BI2213
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2185
_journal_page_last               m2185
_journal_paper_doi               10.1107/S1600536807034496
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C5 H3 N2 O2)2 (H2 O)]'
_chemical_formula_moiety         'C10 H8 Mn N4 O5'
_chemical_formula_sum            'C10 H8 Mn N4 O5'
_chemical_formula_weight         319.14
_chemical_name_systematic
;
catena-Poly[[aqua(pyrazine-2-carboxylato-\k^2^N^1^,O)manganese(II)]-
\m-pyrazine-2-carboxylato-\k^3^-\k^2^N^1^,O:N^4^]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7220(10)
_cell_length_b                   10.00020(10)
_cell_length_c                   14.88360(10)
_cell_measurement_reflns_used    2661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.45
_cell_volume                     1149.33(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7188
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.335
_refine_ls_abs_structure_details 'Flack (1983), 1086 Friedel pairs'
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0391
_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^)+(0.059P)^2^+0.7652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2367
_reflns_number_total             2661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2213.cif
_cod_data_source_block           I
_cod_database_code               2214519
_cod_database_fobs_code          2214519