Heteropolymetallic compounds containing 1,1′-bis(diphenylphosphino)ferrocene (DPPF ) and pyrazolate ligands: synthesis, spectroscopic characterization and reactivity. Crystal and molecular structure of [(DPPF )Pt(az)2] [azH = pyrazole (pzH) or 3,5-dimethylpyrazole] and [(DPPF )Pt(μ-pz)2CdI2]
Pettinari, Claudio; Marchetti, Fabio; Cingolani, Augusto; Troyanov, Sergei I.; Drozdov, Andrei; Journal of the Chemical Society, Dalton Transactions  (1998) 3335–; doi:10.1039/a805432k

data_7702334
_publ_section_title
;
 Heteropolymetallic compounds containing
 1,1&#x2032;-bis(diphenylphosphino)ferrocene (DPPF&#x200A;) and pyrazolate
 ligands: synthesis, spectroscopic characterization and reactivity.
 Crystal and molecular structure of [(DPPF&#x200A;)Pt(az)2]
 [azH&#x2005;=&#x2005;pyrazole (pzH) or 3,5-dimethylpyrazole] and
 [(DPPF&#x200A;)Pt(\m-pz)2CdI2]
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3335
_journal_paper_doi               10.1039/a805432k
_journal_year                    1998
_chemical_formula_sum            'C40 H34 Fe N4 P2 Pt'
_chemical_formula_weight         883.59
_chemical_name_systematic
1,1`-Bis(diphenylphosphino)ferrocenebis(pyrazol-1-yl)platinum(II)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                92.48(3)
_cell_angle_beta                 97.35(3)
_cell_angle_gamma                95.52(3)
_cell_formula_units_Z            4
_cell_length_a                   12.163(2)
_cell_length_b                   17.721(4)
_cell_length_c                   19.079(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      17
_cell_volume                     4053.2(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       STADI-4_STOE
_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  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9937
_diffrn_reflns_theta_max         22.01
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.915
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.934
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00010(12)
_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   1.112
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_parameters     866
_refine_ls_number_reflns         9221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.319
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         -0.054
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+37.9200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1602
_refine_ls_wR_factor_obs         0.1265
_reflns_number_observed          8241
_reflns_number_total             9931
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            k805432.txt
_cod_data_source_block           compound_L
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'psi_scan' was
changed to 'psi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+37.9200P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+37.9200P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4053.2(14)
_cod_database_code               7702334