Electronic Factors Affecting Metal−Metal Interactions in Early/Late Heterobimetallics: Substituent Effects in Zirconium/Platinum Bis(phosphinoamide) Complexes†
Cooper, Benjamin G.; Fafard, Claudia M.; Foxman, Bruce M.; Thomas, Christine M.; Organometallics 29 (2010) 5179–; doi:10.1021/om100356a

data_4066209
_publ_section_title
;
 Electronic Factors Affecting Metal&#x2212;Metal Interactions in
 Early/Late Heterobimetallics: Substituent Effects in Zirconium/Platinum
 Bis(phosphinoamide) Complexes&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5179
_journal_paper_doi               10.1021/om100356a
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C36 H52 N4 P2 Pt1 Zr1'
_chemical_formula_sum            'C36 H52 N4 P2 Pt Zr'
_chemical_formula_weight         889.09
_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
_audit_creation_date             10-01-11
_audit_creation_method           CRYSTALS_ver_14.01
_cell_angle_alpha                100.145(2)
_cell_angle_beta                 92.754(2)
_cell_angle_gamma                96.693(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5577(6)
_cell_length_b                   12.2179(6)
_cell_length_c                   13.2809(7)
_cell_measurement_reflns_used    9083
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1828.99(16)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56644
_diffrn_reflns_theta_full        29.444
_diffrn_reflns_theta_max         30.045
_diffrn_reflns_theta_min         2.303
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.223
_exptl_absorpt_correction_T_max  0.13
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker AXS, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.656
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.476
_refine_diff_density_max         5.57
_refine_diff_density_min         -2.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0085
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0019732
_refine_ls_shift/su_mean         1.2544522
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 1.52P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1021
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1021
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                9896
_reflns_number_total             10653
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.16
_oxford_diffrn_Wilson_scale      74.55
_oxford_refine_ls_r_factor_ref   0.0371
_oxford_refine_ls_scale          0.11113(3)
_oxford_reflns_number_all        10653
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'cmfII04_0m in P-1'
_cod_data_source_file            om100356a_si_002.cif
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C36 H52 N4 P2 Pt1 Zr1'
_cod_database_code               4066209