Molecular Architecture Based on Metal Triangles Derived from 2,2'-Bipyrazine (Bpz) and EnMII (M = Pt, Pd)
Ralf-Dieter Schnebeck; Eva Freisinger; Frank Glahé; Bernhard Lippert; Journal of the American Chemical Society 122 (2000) 1381–1390; doi:10.1021/ja9931325

data_4115923
_publ_contact_author_address
; Fachbereich Chemie
  Universit\"at Dortmund
  Otto-Hahn-Str. 6
  D-44221 Dortmund
  Germany
;
_publ_contact_author_email       lippert@pop.uni-dortmund.de
_publ_contact_author_fax         'Int. code + (231) 755-3797'
_publ_contact_author_name        'Prof. Bernhard Lippert'
_publ_contact_author_phone       '231 755-3840'
_publ_section_title
;
 Molecular Architecture Based on Metal Triangles Derived from
 2,2'-Bipyrazine (Bpz) and EnMII (M = Pt, Pd)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1381
_journal_page_last               1390
_journal_paper_doi               10.1021/ja9931325
_journal_volume                  122
_journal_year                    2000
_chemical_formula_structural     '[enPt(bpz)](NO3)2'
_chemical_formula_sum            'C10 H14 N8 O6 Pt'
_chemical_formula_weight         537.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                62.44(3)
_cell_angle_beta                 77.18(3)
_cell_angle_gamma                69.93(3)
_cell_formula_units_Z            2
_cell_length_a                   8.878(2)
_cell_length_b                   10.223(2)
_cell_length_c                   10.313(2)
_cell_measurement_reflns_used    2327
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.23
_cell_volume                     777.2(4)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection
'Collect, datacollection software, Nonius, 1998'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method
;
360 frames via \w-rotation (\D\w\=1\%) and two times 20s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2327
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    9.078
_exptl_absorpt_correction_T_max  0.2099
_exptl_absorpt_correction_T_min  0.1299
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0044(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.039
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+4.4731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1496
_refine_ls_wR_factor_obs         0.0727
_reflns_number_observed          2057
_reflns_number_total             2327
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9931325_3.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+4.4731P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+4.4731P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        777.2(3)
_cod_database_code               4115923