data_5000345
_chemical_formula_moiety
'C78 H66 Fe6 N6 O20 2+,(N O3 1-)2 ,14(C H Cl3),(H2 O)'
_chemical_formula_sum            'C92 H82 Cl42 Fe6 N8 O27'
_chemical_formula_weight         3555.8
_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                111.963(11)
_cell_angle_beta                 98.869(12)
_cell_angle_gamma                82.316(12)
_cell_formula_units_Z            1
_cell_length_a                   14.217(3)
_cell_length_b                   18.397(4)
_cell_length_c                   14.170(3)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    106
_cell_measurement_theta_max      16.22
_cell_measurement_theta_min      12.09
_cell_volume                     3384.5(13)
_diffrn_ambient_temperature      106
_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  0.041
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13971
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_min         3.04474
_diffrn_standards_decay_%        -2.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.5219
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.9
_refine_diff_density_min         -2.01
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.00000033(11)
_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   2.0964
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         11927
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.1335
_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         0.098
_reflns_number_gt                8627
_reflns_number_total             11927
_reflns_threshold_expression     F>3.0\s(F)
_cod_database_code               5000345