Nickel-cysteine binding supported by phosphine chelates.
Desrochers, Patrick J.; Duong, Davis S.; Marshall, Ariel S.; Lelievre, Stacey A.; Hong, Bonnie; Brown, Josh R.; Tarkka, Richard M.; Manion, Jerald M.; Holman, Garen; Merkert, Jon W.; Vicic, David A.; Inorganic chemistry 46 (2007) 9221–9233; doi:10.1021/ic701150q

data_4339000
_publ_section_title
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 Nickel-cysteine binding supported by phosphine chelates.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9221
_journal_page_last               9233
_journal_paper_doi               10.1021/ic701150q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C28 H30 F6 N Ni P3 S'
_chemical_formula_weight         678.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 92.851(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.919(6)
_cell_length_b                   13.482(4)
_cell_length_c                   22.577(7)
_cell_measurement_reflns_used    8632
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.4609
_cell_measurement_theta_min      1.7598
_cell_volume                     6056(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56029
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Rigaku
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         14307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0709P)^2^+9.5772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                10230
_reflns_number_total             14307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701150q-file004.cif
_cod_data_source_block           dppeNiCysAm_PF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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      P21/n
_cod_database_code               4339000