Diaquabis(pyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)manganese(II) dimethylformamide hemisolvate
Golenya, Irina A.; Boyko, Alexander N.; Kalibabchuk, Valentina A.; Haukka, Matti; Tomyn, Stefania V.; Acta Crystallographica Section E 67 (2011) m1558–m1559; doi:10.1107/S1600536811042218

data_2232534
_publ_section_title
;
 Diaquabis(pyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)manganese(II)
 dimethylformamide hemisolvate
;
_journal_coeditor_code           ZL2414
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1558
_journal_page_last               m1559
_journal_paper_doi               10.1107/S1600536811042218
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C6 H4 N O2)2 (H2 O)2], 0.5C3 H7 N O'
_chemical_formula_moiety         'C12 H12 Mn N2 O6, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C13.5 H15.5 Mn N2.5 O6.5'
_chemical_formula_weight         371.73
_chemical_name_systematic
;
Diaquabis(pyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)manganese(II)
dimethylformamide hemisolvate
;
_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                73.18(3)
_cell_angle_beta                 73.53(3)
_cell_angle_gamma                72.37(3)
_cell_formula_units_Z            4
_cell_length_a                   8.6860(17)
_cell_length_b                   13.532(3)
_cell_length_c                   14.871(3)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.98
_cell_volume                     1557.4(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13428
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.8337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.867
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0557
_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^)+(0.1017P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                5370
_reflns_number_total             7243
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2414.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13.5 H15.5 Mn1 N2.5 O6.5'
_cod_database_code               2232534
_cod_database_fobs_code          2232534