An early-late heterobimetallic complex with an unsupported dative bond: synthesis and structure of [(Cy(3)P)(2)Pt-ZrCl(4)].
Braunschweig, Holger; Radacki, Krzysztof; Schwab, Katrin; Chemical communications (Cambridge, England) 46 (2010) 913–915; doi:10.1039/b921608a

data_7105211
_publ_section_title
;
 An early-late heterobimetallic complex with an unsupported dative
 bond: synthesis and structure of [(Cy(3)P)(2)Pt-ZrCl(4)].
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              913
_journal_page_last               915
_journal_paper_doi               10.1039/b921608a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C36 H66 Cl4 P2 Pt Zr, C6 H6'
_chemical_formula_sum            'C42 H72 Cl4 P2 Pt Zr'
_chemical_formula_weight         1067.05
_chemical_name_common
;
?
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                80.8930(10)
_cell_angle_beta                 78.9090(10)
_cell_angle_gamma                86.6100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9917(6)
_cell_length_b                   11.4166(7)
_cell_length_c                   21.0484(13)
_cell_measurement_reflns_used    8657
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.60
_cell_volume                     2325.5(2)
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      167(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62295
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    3.555
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.5706852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.222
_refine_diff_density_min         -2.625
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.466
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         11584
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.461
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+4.9600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                11069
_reflns_number_total             11584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921608a.txt
_cod_data_source_block           KG067
_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_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7105211