Targeting synthetic analogues of the metallo-sulfur active sites of nickel enzymes capable of important catalysisBased on the presentation given at Dalton Discussion No. 6, 9?11th September 2003, University of York, UK.
Smith, Matt C.; Barclay, J. Elaine; Davies, Sian C.; Hughes, David L.; Evans, David J.; Dalton Transactions  (2003) 4147–; doi:10.1039/b307175h

data_7031146
_publ_section_title
;
 Targeting synthetic analogues of the metallo-sulfur active sites of
 nickel enzymes capable of important catalysisBased on the presentation
 given at Dalton Discussion No. 6, 9?11th September 2003, University of
 York, UK.
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4147
_journal_paper_doi               10.1039/b307175h
_journal_year                    2003
_chemical_formula_moiety         'C33 H39 Fe N2 Ni O P2 S3, 0.2(C2 H3 N)'
_chemical_formula_sum            'C33.4 H39.6 Fe N2.2 Ni O P2 S3'
_chemical_formula_weight         760.55
_chemical_name_common
;((Fe((SCH2CH2)3N)(NO)(mu-
S))(Ni(Me)(P(C6H5)2CH2CH2P(C6H5)2))).ca.0.2(MeCN)
;
_chemical_name_systematic
; 
[{Fe({SCH2CH2}3N)(NO)(mu-S)}{Ni(Me)(P{C6H5}2CH2CH2P{C6H5}2)}].ca.0.2(MeCN)
;
_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                 98.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.410(3)
_cell_length_b                   19.361(6)
_cell_length_c                   15.633(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3414.3(18)
_computing_cell_refinement       'CAD4/EXPRESS (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4/EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'CAD4 (Hursthouse, 1976)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971; Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'scintillation counter; \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.1786
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            4786
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         22.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '10000 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   'semi-empirical psi-scans'
_exptl_absorpt_process_details   'EMPABS, (Sheldrick et al, 1977)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plates'
_exptl_crystal_F_000             1582
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0128P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                1854
_reflns_number_total             4173
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b307175h.txt
_cod_data_source_block           m19lt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3414.3(17)
_cod_original_sg_symbol_H-M      'P 21 / c'
_cod_original_formula_sum        'C33.40 H39.60 Fe N2.20 Ni O P2 S3'
_cod_database_code               7031146