Diaquatetrakis(1,3-di-4-pyridylpropane-κ<i>N</i>)manganese(II) bis(hexafluoridophosphate) monohydrate
Zheng, Xianfu; Niu, Caoyuan; Wan, Xinsheng; Kou, Chunhong; Acta Crystallographica Section E 63 (2007) m2682–m2683; doi:10.1107/S1600536807048209

data_2215766
_publ_section_title
;
 Diaquatetrakis(1,3-di-4-pyridylpropane-\k<i>N</i>)manganese(II)
 bis(hexafluoridophosphate) monohydrate
;
_journal_coeditor_code           BH2123
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2682
_journal_page_last               m2683
_journal_paper_doi               10.1107/S1600536807048209
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C13 H14 N2)4 (H2 O)2] (P F6)2, H2 O'
_chemical_formula_moiety         'C52 H60 Mn N8 O2 2+, 2(F6 P -), H2 O'
_chemical_formula_sum            'C52 H62 F12 Mn N8 O3 P2'
_chemical_formula_weight         1191.98
_chemical_name_systematic
;
Diaquatetrakis(1,3-di-4-pyridylpropane-\kN)manganese(II)
bis(hexafluoridophosphate) monohydrate
;
_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                   19.1098(15)
_cell_length_b                   16.1767(13)
_cell_length_c                   38.158(3)
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.30
_cell_volume                     11795.9(16)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (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      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            85755
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.8775
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         10983
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0561P)^2^+6.7503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                7230
_reflns_number_total             10983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2123.cif
_cod_data_source_block           I
_cod_database_code               2215766
_cod_database_fobs_code          2215766