Diaquatetrakis(1,3-di-4-pyridylpropane-κ<i>N</i>)manganese(II) bis(perchlorate) sesquihydrate
Kuai, Hai-Wei; Cheng, Xiao-Chun; Acta Crystallographica Section E 67 (2011) m1543–; doi:10.1107/S1600536811041511

data_2232427
_publ_section_title
;
 Diaquatetrakis(1,3-di-4-pyridylpropane-\k<i>N</i>)manganese(II)
 bis(perchlorate) sesquihydrate
;
_journal_coeditor_code           PV2456
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1543
_journal_paper_doi               10.1107/S1600536811041511
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C13 H14 N2)4 (H2 O)2] (Cl O4)2, 1.5H2 O'
_chemical_formula_moiety         'C52 H59 Mn N8 O2 2+, 2(Cl O4 -), 1.5(H2 O)'
_chemical_formula_sum            'C52 H62 Cl2 Mn N8 O11.5'
_chemical_formula_weight         1108.94
_chemical_name_systematic
;
Diaquatetrakis(1,3-di-4-pyridylpropane-\k<i>N</i>)manganese(II) bis(perchlorate)
sesquihydrate
;
_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                   19.0755(10)
_cell_length_b                   15.9409(9)
_cell_length_c                   37.533(2)
_cell_measurement_reflns_used    8775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.33
_cell_volume                     11413.1(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\y 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  0.1134
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            61756
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADBAS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1063P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                6106
_reflns_number_total             10065
_reflns_threshold_expression     I>2.\s(I)
_cod_data_source_file            pv2456.cif
_cod_data_source_block           I
_cod_original_cell_volume        11412.9(11)
_cod_original_sg_symbol_H-M      ' P b c a '
_cod_database_code               2232427
_cod_database_fobs_code          2232427