data_5000325
_chemical_formula_moiety         'C107 H85 Fe8 N5 O31'
_chemical_formula_sum            'C107 H85 Fe8 N5 O31'
_chemical_formula_weight         2383.64
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.14(2)
_cell_angle_beta                 99.07(2)
_cell_angle_gamma                108.96(2)
_cell_formula_units_Z            2
_cell_length_a                   19.211(8)
_cell_length_b                   23.676(11)
_cell_length_c                   15.767(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    105
_cell_measurement_theta_max      12.77
_cell_measurement_theta_min      11.16
_cell_volume                     6393(5)
_diffrn_ambient_temperature      105
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24754
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0611
_diffrn_reflns_theta_min         3.05161
_diffrn_standards_decay_%        -3.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9471
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.33
_refine_diff_density_min         -2.05
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.00000050(8)
_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   3.9087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10710
_refine_ls_R_factor_gt           0.1877
_refine_ls_shift/su_max          2.752
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                10710
_reflns_number_total             22551
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_cell_volume        6393.2(6.2)
_cod_database_code               5000325