Reduced and Excited States of (bpym)[PtCl2]n (bpym = 2,2'-Bipyrimidine; n= 1, 2): Experiments and DFT Calculations
Wolfgang Kaim; Akbey Dogan; Matthias Wanner; Axel Klein; Ioannis Tiritiris; Thomas Schleid; Derk J. Stufkens; Theo L. Snoeck; Eric J. L. McInnes; Jan Fiedler; Stanislav Záliš; Inorganic Chemistry 41 (2002) 4139–4148; doi:10.1021/ic020158f

data_4318317
_publ_contact_author
;
   'Prof. Dr. W. Kaim'
   'Institut fuer Anorganische Chemie'
   'Universitaet Stuttgart'
   'Pfaffenwaldring 55'
   'D-70550 Stuttgart'
   'Germany'
;
_publ_contact_author_email       kaim@iac.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4165'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
;
 Reduced and Excited States of (bpym)[PtCl2]n (bpym = 2,2'-Bipyrimidine;
 n= 1, 2): Experiments and DFT Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4139
_journal_page_last               4148
_journal_paper_doi               10.1021/ic020158f
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C8 H6 Cl2 N4 Pt'
_chemical_formula_weight         424.16
_chemical_name_common            (2,2'-Bipyrimidine)dichloroplatinum(II)
_chemical_name_systematic
; 
 ? 
;
_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-93
_cell_angle_alpha                90.00
_cell_angle_beta                 102.906(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2013(12)
_cell_length_b                   20.7634(16)
_cell_length_c                   6.7942(5)
_cell_measurement_reflns_used    13346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.2
_cell_measurement_theta_min      3.4
_cell_volume                     2090.3(3)
_computing_cell_refinement       'STOE DIF4'
_computing_data_collection       'STOE DIF4'
_computing_data_reduction        'STOE REDU4'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       phi
_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  0.1003
_diffrn_reflns_av_sigmaI/netI    0.1288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13346
_diffrn_reflns_theta_full        24.08
_diffrn_reflns_theta_max         24.08
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    13.904
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath-shaped
_exptl_crystal_F_000             1552
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.651
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.651
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                1533
_reflns_number_total             3117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020158f.cif
_cod_data_source_block           bpyptcl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] 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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4318317