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_4066212
_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         'C40 H62 N2 P2 Pt1 Si2 Zr1'
_chemical_formula_sum            'C40 H62 N2 P2 Pt Si2 Zr'
_chemical_formula_weight         975.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-01-27
_audit_creation_method           CRYSTALS_ver_14.01
_cell_angle_alpha                90
_cell_angle_beta                 104.257(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1953(6)
_cell_length_b                   20.0505(11)
_cell_length_c                   19.8404(11)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     4316.4(4)
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77311
_diffrn_reflns_theta_full        30.016
_diffrn_reflns_theta_max         30.016
_diffrn_reflns_theta_min         1.467
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.637
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism fragment'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.636
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0101
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         12573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.0093487
_refine_ls_shift/su_mean         0.0001186
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 2.46P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0393
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0393
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                11041
_reflns_number_total             12573
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.00
_oxford_diffrn_Wilson_scale      131.49
_oxford_refine_ls_r_factor_ref   0.0193
_oxford_refine_ls_scale          0.066863(3)
_oxford_reflns_number_all        12573
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'BGC_25_0m in P2(1)/c'
_cod_data_source_file            om100356a_si_002.cif
_cod_data_source_block           5
_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_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 21/c 1 '
_cod_original_formula_sum        'C40 H62 N2 P2 Pt1 Si2 Zr1'
_cod_database_code               4066212