data_5000337
_chemical_formula_moiety         'C18 H42 Cl2 Fe1 P2'
_chemical_formula_sum            'C18 H42 Cl2 Fe P2'
_chemical_formula_weight         447.231
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8233(16)
_cell_length_b                   14.4052(18)
_cell_length_c                   7.2445(9)
_cell_measurement_reflns_used    172
_cell_measurement_temperature    113
_cell_measurement_theta_max      16.12
_cell_measurement_theta_min      12.22
_cell_volume                     1233.9(3)
_diffrn_ambient_temperature      113
_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  0.022
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4048
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         27.5708
_diffrn_reflns_theta_min         3.14736
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9555
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'approx. hexagonal plate'
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.67
_refine_diff_density_min         -1.01
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0.020(15)
_refine_ls_extinction_coef       -0.0000013(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   0.7728
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2720
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.3329
_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         0.0287
_reflns_number_gt                2719
_reflns_number_total             2861
_reflns_threshold_expression     F>3.0\s(F)
_cod_original_formula_sum        'C18 H42 Cl2 Fe1 P2'
_cod_database_code               5000337