Iron complexes of facially capping triphosphorus macrocycles.
Edwards, Peter G.; Malik, K. M. Abdul; Ooi, Li-ling; Price, Andrew J.; Dalton transactions (Cambridge, England : 2003)  (2006) 433–441; doi:10.1039/b509627h

data_7006394
_publ_section_title
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 Iron complexes of facially capping triphosphorus macrocycles.
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_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              433
_journal_page_last               441
_journal_paper_doi               10.1039/b509627h
_journal_year                    2006
_chemical_formula_moiety         'C20 H38 Fe P3, B F4, C4 H10 O'
_chemical_formula_sum            'C24 H48 B F4 Fe O P3'
_chemical_formula_weight         588.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.19(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.075(1)
_cell_length_b                   19.277(2)
_cell_length_c                   17.852(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.28
_cell_volume                     2776.8(5)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       'MADNES (Enraf Nonius, 1989)'
_computing_data_reduction        'ABSMAD (Karaulov, 1991)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measurement_device_type  'Enraf Nonius FAST area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9165
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_correction_T_min  0.7770
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'Walker & Stuart, 1983'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2403
_reflns_number_total             3964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509627h.txt
_cod_data_source_block           s92_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006394