Bis(<i>O</i>,<i>O</i>'-diisopropyl dithiophosphato-<i>S</i>,<i>S</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')metal(II) complexes with cadmium(II) and iron(II)
Hao, Qingli; Yang, Xujie; Jian, Fangfang; Lu, Lude; Wang, Xin; Abdul Razak, Ibrahim; Chantrapromma, Suchada; Fun, Hoong-Kun; Acta Crystallographica Section C 57 (2001) 42–44; doi:10.1107/S0108270100014256

data_2011679
_publ_section_title
;Bis(<i>O</i>,<i>O</i>'-diisopropyl
 dithiophosphato-<i>S</i>,<i>S</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')metal(II)
 complexes with cadmium(II) and iron(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              42
_journal_page_last               44
_journal_paper_doi               10.1107/S0108270100014256
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C12 H8 N2 )(C6 H14 O2 PS2 )2 ]'
_chemical_formula_moiety         'C24 H36 Fe N2 O4 P2 S4'
_chemical_formula_sum            'C24 H36 Fe N2 O4 P2 S4'
_chemical_formula_weight         662.58
_chemical_name_systematic
;
Bis(O,O'- diisopropyldithiophosphato-S,S')(1,10-phenanthroline)Iron(II)
complex :[Fe{(iPr-dtp)~2~}(phen)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5761(2)
_cell_length_b                   18.80150(10)
_cell_length_c                   14.7098(2)
_cell_measurement_reflns_used    6556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.07
_cell_volume                     3201.56(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .089
_diffrn_reflns_av_sigmaI/netI    .093
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8551
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .863
_exptl_absorpt_correction_T_max  .846
_exptl_absorpt_correction_T_min  .770
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.02
_refine_diff_density_min         -.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .97
_refine_ls_R_factor_all          .093
_refine_ls_R_factor_gt           .074
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1222P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .127
_reflns_number_gt                1686
_reflns_number_total             2834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1016.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2011679
_cod_database_fobs_code          2011679