data_5000355
_chemical_formula_moiety
'C16 H36 N + , C59 H45 Mn4 N4 O20 - , 5(C2 H3 N)'
_chemical_formula_sum            'C85 H96 Mn4 N10 O20'
_chemical_formula_weight         1797.5
_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
_cell_angle_alpha                68.1714(8)
_cell_angle_beta                 84.7029(8)
_cell_angle_gamma                83.0696(7)
_cell_formula_units_Z            2
_cell_length_a                   12.1886(3)
_cell_length_b                   17.8130(5)
_cell_length_c                   22.0268(5)
_cell_measurement_reflns_used    6379
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.46
_cell_volume                     4401.2(3)
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_details
'  The detector was operated in 4x4 "binning" mode.'
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
' 0.3 degree frames were measured with a counting time of 10.1 seconds each'
_diffrn_measurement_device
'3-circle diffractometer with fixed chi of 54.74 degrees'
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35889
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.5164
_diffrn_reflns_theta_min         1.91359
_diffrn_standards_decay_%        -0.11
_diffrn_standards_interval_time  215
_diffrn_standards_number         195
_exptl_absorpt_coefficient_mu    0.6342
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_correction_T_min  0.7197
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown/red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.76
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000008(3)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.2045
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         10514
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.0786
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.06F)^2^
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                10514
_reflns_number_total             20163
_reflns_threshold_expression     'Fo^2^> 2.00\s(Fo^2^)'
_cod_database_code               5000355