Crystal structure of μ-terephthalatobis[bis(1,3-diamino-propane) manganese(II)] diperchlorate, [Mn~2~{C~3~H~6~(NH~2~)~2~}~4~{C~6~H~4~ (COO)~2~}][ClO~4~]~2~
Xu, S.-P.; Liu, C.-H.; Zhu, C.-H.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 407–408; doi:

data_8102034
_publ_section_title
;
Crystal structure of \m-terephthalatobis[bis(1,3-diamino-propane)
manganese(II)] diperchlorate, [Mn~2~{C~3~H~6~(NH~2~)~2~}~4~{C~6~H~4~
(COO)~2~}][ClO~4~]~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              407
_journal_page_last               408
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         '(C20H44Mn2N8O4) 2(ClO4)'
_chemical_formula_structural     '[Mn2(C3H6(NH2)2)4(C6H4(COO)2)](ClO4)2'
_chemical_formula_sum            'C20 H44 Cl2 Mn2 N8 O12'
_chemical_formula_weight         769.41
_chemical_name_systematic
; 
\m-terephthalatobis[bis(1,3-diaminopropane)manganese(II)] diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.160(3)
_cell_length_b                   10.139(4)
_cell_length_c                   16.008(3)
_cell_measurement_reflns_used    652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.4
_cell_volume                     1646.7(9)
_computing_cell_refinement       SMART'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Simens SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3335
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [8]'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+2.7130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                2217
_reflns_number_total             3152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1853.cff
_cod_data_source_block           mn4
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102034