Functionalisation of carbon dioxide by an iron(ii) complexElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b1/b108492e/
Field, Leslie D.; Shaw, Warren J.; Turner, Peter; Chemical Communications  (2002) 46–; doi:10.1039/b108492e

data_7114554
_publ_section_title
;
 Functionalisation of carbon dioxide by an iron(ii) complexElectronic
 supplementary information (ESI) available: experimental section. See
 http://www.rsc.org/suppdata/cc/b1/b108492e/
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              46
_journal_paper_doi               10.1039/b108492e
_journal_year                    2002
_chemical_formula_sum            'C16 H39 Fe N O2 P4 S'
_chemical_formula_weight         489.27
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                104.586(8)
_cell_angle_beta                 99.791(8)
_cell_angle_gamma                81.837(8)
_cell_formula_units_Z            2
_cell_length_a                   9.973(5)
_cell_length_b                   14.680(8)
_cell_length_c                   8.748(5)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.015
_cell_measurement_theta_min      2.383
_cell_volume                     1214.8(11)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12316
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.05
_diffrn_standards_number         182
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   'numerical and empirical'
_exptl_absorpt_process_details
;
Gaussian (XPREP, Bruker 1995; Coppens et al., 1965) 
and SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0000(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0470P)^2^+1.3631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                5096
_reflns_number_total             5495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108492e.txt
_cod_data_source_block           ldf117
_cod_database_code               7114554