Phosphaferrocene Analogues of Calixpyrroles
Tian, Rongqiang; Mathey, François; Organometallics 30 (2011) 3472–; doi:10.1021/om200393a

data_4064889
_publ_section_title
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 Phosphaferrocene Analogues of Calixpyrroles
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3472
_journal_paper_doi               10.1021/om200393a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C44 H57 Cl Fe Ir N2 P S'
_chemical_formula_sum            'C44 H57 Cl Fe Ir N2 P S'
_chemical_formula_weight         960.45
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.176(2)
_cell_angle_beta                 84.893(2)
_cell_angle_gamma                71.682(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6581(3)
_cell_length_b                   9.7967(3)
_cell_length_c                   22.2923(8)
_cell_measurement_reflns_used    9427
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      2.43
_cell_volume                     1990.90(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49323
_diffrn_reflns_theta_full        30.76
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  0.3877
_exptl_absorpt_correction_T_min  0.3047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         12259
_refine_ls_number_restraints     1098
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0370P)^2^+1.1421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                11007
_reflns_number_total             12259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200393a_si_002.cif
_cod_data_source_block           mat104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064889