Diaquabis[2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)nicotinato-κ<i>N</i>]manganese(II)
Gao, Peng; Liu, Ji-Zhong; Zhang, Zhong; Huang, Zhong-Jing; Acta Crystallographica Section E 66 (2010) m1668–; doi:10.1107/S1600536810048506

data_2228406
_publ_section_title
;
 Diaquabis[2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)nicotinato-\k<i>N</i>]manganese(II)
;
_journal_coeditor_code           HY2382
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1668
_journal_paper_doi               10.1107/S1600536810048506
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C13 H14 N3 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C26 H32 Mn N6 O8'
_chemical_formula_sum            'C26 H32 Mn N6 O8'
_chemical_formula_weight         611.52
_chemical_name_systematic
;
Diaquabis[2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>-
imidazol-2-yl-\k<i>N</i>^3^)nicotinato-\k<i>N</i>]manganese(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   12.620(3)
_cell_length_b                   19.753(4)
_cell_length_c                   23.017(5)
_cell_measurement_reflns_used    5733
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.39
_cell_volume                     5738(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25491
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.8394
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0592P)^2^+17.1897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                3208
_reflns_number_total             5057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2382.cif
_cod_data_source_block           I
_cod_database_code               2228406
_cod_database_fobs_code          2228406