Aqua(4-nitrophthalato-κ<i>O</i>^1^)bis[2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]manganese(II) hemihydrate
Ni, Lei; Zhao, Ji-Li; Wei, Hong; Acta Crystallographica Section E 66 (2010) m1550–; doi:10.1107/S1600536810045952

data_2228408
_publ_section_title
;
 Aqua(4-nitrophthalato-\k<i>O</i>^1^)bis[2-(1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)pyridine-\k<i>N</i>]manganese(II)
 hemihydrate
;
_journal_coeditor_code           IM2225
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1550
_journal_paper_doi               10.1107/S1600536810045952
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn (C8 H3 N O6) (C8 H7 N3)2 (H2 O)], 0.5H2 O'
_chemical_formula_moiety         'C24 H19 Mn N7 O7, 0.5(H2 O)'
_chemical_formula_sum            'C24 H20 Mn N7 O7.5'
_chemical_formula_weight         581.41
_chemical_name_systematic
;
Aqua(4-nitrophthalato-\k<i>O</i>^1^)bis[2-(1<i>H</i>-pyrazol-3-yl-
\k<i>N</i>^2^)pyridine-\k<i>N</i>]manganese(II) hemihydrate
;
_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                96.275(2)
_cell_angle_beta                 112.485(2)
_cell_angle_gamma                96.902(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5996(7)
_cell_length_b                   11.2654(7)
_cell_length_c                   11.9493(7)
_cell_measurement_reflns_used    4492
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.85
_cell_volume                     1289.94(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (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      294(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0650P)^2^+0.6953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                4112
_reflns_number_total             4492
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2225.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C24 H20 Mn1 N7 O7.5'
_cod_database_code               2228408
_cod_database_fobs_code          2228408