Tetrakis[(4-aminopyridinio)acetato-κ<i>O</i>]diaquamanganese(II) diperchlorate
Zhang, Yu; Tao, Hanbing; Duan, Chunying; Li, Yizhi; Zhu, Longgen; Acta Crystallographica Section C 58 (2002) m188–m189; doi:10.1107/S0108270102000343

data_2012608
_publ_section_title
;
 Tetrakis[(4-aminopyridinio)acetato-\k<i>O</i>]diaquamanganese(II)
 diperchlorate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m188
_journal_page_last               m189
_journal_paper_doi               10.1107/S0108270102000343
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mn (C7 H8 N2 O2)4 (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C28 H36 Mn N8 O10 2+ , 2Cl O4 -'
_chemical_formula_sum            'C28 H36 Cl2 Mn N8 O18'
_chemical_formula_weight         898.49
_chemical_name_systematic
;
Tetrakis[(4-aminopyridinio)acetato-\kO]diaquamanganese(II) diperchlorate
;
_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           SHELXL97
_cell_angle_alpha                71.79(4)
_cell_angle_beta                 89.52(4)
_cell_angle_gamma                76.13(4)
_cell_formula_units_Z            1
_cell_length_a                   9.049(2)
_cell_length_b                   10.507(3)
_cell_length_c                   10.779(3)
_cell_measurement_reflns_used    2867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      1.40
_cell_volume                     942.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4859
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .579
_exptl_absorpt_correction_T_max  .901
_exptl_absorpt_correction_T_min  .870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             463
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .48
_refine_diff_density_min         -.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0923P)^2^+0.2644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .143
_refine_ls_wR_factor_ref         .148
_reflns_number_gt                2834
_reflns_number_total             3275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1355.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        942.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012608
_cod_database_fobs_code          2012608