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_7702336
_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_moiety         '[(L)CdI2]_0.45CH2Cl2'
_chemical_formula_sum            'C40.45 H34.9 Cd Cl0.9 Fe I2 N4 P2 Pt'
_chemical_formula_weight         1288.07
_chemical_name_systematic
; 
{[1,1`-Bis(diphenylphosphino)ferrocene]bis(pyrrazol-1-yl)platinum(II)-
  cadmium(II) iodide} dichloromethane solvate 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.376(10)
_cell_length_b                   13.522(7)
_cell_length_c                   19.749(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      17
_cell_volume                     8475(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       STADI-4
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7365
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.751
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       block
_exptl_crystal_F_000             4871
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.044
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+212.8580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1062
_refine_ls_wR_factor_obs         0.0968
_reflns_number_observed          4581
_reflns_number_total             6652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            k805432.txt
_cod_data_source_block           '[(L)CdI2]_CH2Cl2_solvate'
_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^)+(0.0229P)^2^+212.8580P] 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^)+(0.0229P)^2^+212.8580P] 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        8475.0(61)
_cod_original_formula_sum        'C40.45 H34.90 Cd Cl0.90 Fe I2 N4 P2 Pt'
_cod_database_code               7702336