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_7004406
_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            'C58 H46 Fe3 P2 Pt'
_chemical_formula_weight         1167.53
_chemical_name_common            s99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2007-07-13T17:49:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.312(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.04220(10)
_cell_length_b                   18.2488(5)
_cell_length_c                   25.2322(7)
_cell_measurement_reflns_used    7778
_cell_measurement_temperature    173.0(10)
_cell_volume                     4575.43(19)
_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      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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      -0.091341
_diffrn_orient_matrix_UB_12      0.0028272
_diffrn_orient_matrix_UB_13      -0.0217654
_diffrn_orient_matrix_UB_21      0.0204607
_diffrn_orient_matrix_UB_22      -0.0446175
_diffrn_orient_matrix_UB_23      -0.0203745
_diffrn_orient_matrix_UB_31      -0.0369588
_diffrn_orient_matrix_UB_32      -0.0316878
_diffrn_orient_matrix_UB_33      0.0267461
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74239
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    4.09
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.5281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0078P)^2^+17.9801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                8005
_reflns_number_total             10405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806572a.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4575.43(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004406