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_7114555
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.604(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.989(9)
_cell_length_b                   12.561(6)
_cell_length_c                   20.303(10)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.292
_cell_measurement_theta_min      2.791
_cell_volume                     4573(4)
_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), XSHELL (Bruker, 2000) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976). 
WinGX (Farrugia, 1999)
;
_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 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39164
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         114
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian (XPREP, Bruker 1995; Coppens et al., 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                5840
_reflns_number_total             10548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108492e.txt
_cod_data_source_block           ldf125
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7114555