C45.5H46Cl2Fe2O3P2Pd
Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1994) 1194–; doi:

data_1519149
_publ_section_title
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 C45.5H46Cl2Fe2O3P2Pd
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1194
_journal_year                    1994
_chemical_formula_moiety         'C45.5 H46 Cl2 Fe2 O3 P2 Pd'
_chemical_formula_sum            'C45.5 H46 Cl2 Fe2 O3 P2 Pd'
_chemical_formula_weight         991.77
_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                105.157(14)
_cell_angle_beta                 97.17(2)
_cell_angle_gamma                112.543(9)
_cell_formula_units_Z            1
_cell_length_a                   9.697(3)
_cell_length_b                   10.0628(13)
_cell_length_c                   13.213(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1112.1(4)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.671
_diffrn_measured_fraction_theta_max 0.671
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2617
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.7412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (R.H.Blessing, 1995, 1997)'
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             505
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.582
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1255P)^2^+0.7242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                2462
_reflns_number_total             2617
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1194.cif
_cod_data_source_block           94src094
_cod_depositor_comments
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Citation :
Butler, Ian R. and Coles, Simon J. and Hursthouse, Michael B. (1994)
 University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1194)

http://ecrystals.chem.soton.ac.uk/1194/
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519149