C57H93FeO9.50P2S2
Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2004) 921–; doi:

data_1519589
_publ_section_title
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 C57H93FeO9.50P2S2
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              921
_journal_year                    2004
_chemical_formula_moiety
'C52 H74 P2 Fe, 2(C H3 O3 S), 3(C H4 O), 1/2(H2 O)'
_chemical_formula_sum            'C57 H93 Fe O9.5 P2 S2'
_chemical_formula_weight         1112.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.302(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.883(2)
_cell_length_b                   20.316(3)
_cell_length_c                   17.594(3)
_cell_measurement_reflns_used    13014
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     5542.4(15)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75797
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.729
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         12693
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+9.5711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                10328
_reflns_number_total             12693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-921.cif
_cod_data_source_block           04src0833
_cod_depositor_comments
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Citation :
Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. (2004) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/921)

More at:
http://ecrystals.chem.soton.ac.uk/921/
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_cod_original_cell_volume        5542.3(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C57 H93 Fe O9.50 P2 S2'
_cod_database_code               1519589