data_5000321
_chemical_formula_moiety
'C72 H56 Cl4 Fe6 N8 O12 2+, 2(Fe Cl4 1-), 2(C2 H3 N)'
_chemical_formula_sum            'C76 H62 Cl12 Fe8 N10 O12'
_chemical_formula_weight         2179.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.913(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.317(2)
_cell_length_b                   18.303(3)
_cell_length_c                   16.168(3)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    104
_cell_measurement_theta_max      16.19
_cell_measurement_theta_min      10.39
_cell_volume                     4288.1(13)
_diffrn_ambient_temperature      104
_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  0.031
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10434
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0592
_diffrn_reflns_theta_min         3.02369
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.7497
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .23
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.54
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.00000010(5)
_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   1.2298
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         5611
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.0125
_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         0.0576
_reflns_number_gt                5067
_reflns_number_total             7564
_reflns_threshold_expression     F>3.0\s(F)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               5000321