α‒βAlkenyl isomerisation at diiron centres
Anwar, M. Kamal; Hogarth, Graeme; Senturk, Ozan S.; Clegg, William; Doherty, Simon; Elsegood, Mark R. J.; Journal of the Chemical Society, Dalton Transactions  (2001) 341–; doi:10.1039/b007977o

data_7702477
_publ_section_title
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 \a--\bAlkenyl isomerisation at diiron centres
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              341
_journal_paper_doi               10.1039/b007977o
_journal_year                    2001
_chemical_formula_sum            'C90 H105 Fe6 O30 P9'
_chemical_formula_weight         2280.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                80.91(3)
_cell_angle_beta                 88.26(3)
_cell_angle_gamma                81.62(3)
_cell_formula_units_Z            2
_cell_length_a                   11.462(2)
_cell_length_b                   17.092(3)
_cell_length_c                   27.804(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      13
_cell_volume                     5321.1(18)
_computing_cell_refinement       'Nicolet R3'
_computing_data_collection       'Nicolet R3'
_computing_data_reduction        XDISK
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       'Nicolet R3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11664
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       orange
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.131
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_hydrogen_treatment    fixed
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_refine_ls_number_parameters     1216
_refine_ls_number_reflns         10951
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_obs          0.0707
_refine_ls_shift/esd_max         0.042
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+13.1708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2390
_refine_ls_wR_factor_obs         0.1877
_reflns_number_observed          7112
_reflns_number_total             10961
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007977o.txt
_cod_data_source_block           str683
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+13.1708P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+13.1708P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5321.1(17)
_cod_original_sg_symbol_H-M      P1bar
_cod_database_code               7702477