Complexes of platinum(ii) containing ferrocenylethynyl ligands: synthesis, characterization and spectroscopic and electrochemical properties
Díez, Álvaro; Fernández, Julio; Lalinde, Elena; Moreno, M. Teresa; Sánchez, Sergio; Dalton Transactions  (2008) 4926–4936; doi:10.1039/b806572a

data_7004407
_publ_section_title
;
 Complexes of platinum(ii) containing ferrocenylethynyl ligands:
 synthesis, characterization and spectroscopic and electrochemical
 properties
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4926
_journal_page_last               4936
_journal_paper_doi               10.1039/b806572a
_journal_year                    2008
_chemical_formula_sum            'C82 H116 Cl4 Fe4 N2 O2 Pt'
_chemical_formula_weight         1722.06
_chemical_name_systematic
;
?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-01-29T10:53:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                81.272(3)
_cell_angle_beta                 63.866(2)
_cell_angle_gamma                70.778(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6320(7)
_cell_length_b                   13.2780(5)
_cell_length_c                   13.5760(8)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    100.0(10)
_cell_volume                     1930.25(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0010668
_diffrn_orient_matrix_UB_12      -0.0763119
_diffrn_orient_matrix_UB_13      0.0063065
_diffrn_orient_matrix_UB_21      -0.0797219
_diffrn_orient_matrix_UB_22      0.0219986
_diffrn_orient_matrix_UB_23      -0.0076872
_diffrn_orient_matrix_UB_31      0.0465171
_diffrn_orient_matrix_UB_32      -0.0073485
_diffrn_orient_matrix_UB_33      -0.0814467
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29742
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_correction_T_min  0.7294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+5.7610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                7412
_reflns_number_total             8828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806572a.txt
_cod_data_source_block           complex6.2CH2Cl2.2H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1930.25(17)
_cod_database_code               7004407