(Isopropyl xanthato-κ^2^<i>S</i>,<i>S</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')sodium(I)
Feng Li; Acta Crystallographica Section E 64 (2008) m27–m27; doi:10.1107/S1600536807061910

data_2217323
_publ_section_title
;(Isopropyl
 xanthato-\k^2^<i>S</i>,<i>S</i>')bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')sodium(I)
;
_journal_coeditor_code           SQ2005
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m27
_journal_page_last               m27
_journal_paper_doi               10.1107/S1600536807061910
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Na (C4 H7 O S2) (C12 H8 N2)2]'
_chemical_formula_moiety         'C28 H23 N4 Na O S2'
_chemical_formula_sum            'C28 H23 N4 Na O S2'
_chemical_formula_weight         518.61
_chemical_name_systematic
;
(Isopropyl xanthato-\k^2^S,S')bis(1,10-phenanthroline-\k^2^N,N')sodium(I)
;
_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                 102.557(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.529(4)
_cell_length_b                   12.153(3)
_cell_length_c                   13.002(3)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.372
_cell_measurement_theta_min      2.320
_cell_volume                     2549.3(11)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13248
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.9436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0469P)^2^+0.6823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2440
_reflns_number_total             4495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq2005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2549.5(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217323
_cod_database_fobs_code          2217323