Unsymmetrical Zirconacyclopentadienes from Isolated Zirconacyclopropenes with 1-Alkynylphosphine Ligands
Miller, Adam D.; Johnson, Samuel A.; Tupper, Karl A.; McBee, Jennifer L.; Tilley, T. Don; Organometallics 28 (2009) 1252–; doi:10.1021/om801040t

data_4068696
_publ_section_title
;
 Unsymmetrical Zirconacyclopentadienes from Isolated Zirconacyclopropenes
 with 1-Alkynylphosphine Ligands
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1252
_journal_paper_doi               10.1021/om801040t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C38 H36 N P Zr '
_chemical_formula_sum            'C38 H36 N P Zr'
_chemical_formula_weight         628.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Sep  2 15:27:55 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 94.276(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0566(6)
_cell_length_b                   8.5559(5)
_cell_length_c                   35.792(2)
_cell_measurement_reflns_used    4633
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.3
_cell_volume                     3071.1(3)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            18147
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.407
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4780
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.0039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0395
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                4780
_reflns_number_total             6274
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            om801040t_si_003.cif
_cod_data_source_block           adm02
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C38 H36 N P Zr '
_cod_database_code               4068696