Insertion of Acetonitrile into the Zr−P Bond of [Cp°2ZrCl(PHCy)] (Cy = Cyclohexyl, Cp° = η5-C5EtMe4) Followed by PHCy Elimination To Give [Cp°2(Cl)Zr(μ-NCMe−CMeN)Zr(Cl)Cp°2]†
Segerer, Ulrike; Blaurock, Steffen; Sieler, Joachim; Hey-Hawkins, Evamarie; Organometallics 18 (1999) 2838–; doi:10.1021/om9901271

data_4077774
_publ_section_title
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 Insertion of Acetonitrile into the Zr&#x2212;P Bond of [Cp\%2ZrCl(PHCy)]
 (Cy = Cyclohexyl, Cp\% = \h5-C5EtMe4) Followed by PHCy Elimination To
 Give [Cp\%2(Cl)Zr(\m-NCMe&#x2212;CMeN)Zr(Cl)Cp\%2]&#x2020;
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_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2838
_journal_paper_doi               10.1021/om9901271
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C30 H49 Cl N P Zr'
_chemical_formula_weight         581.34
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.59570(10)
_cell_length_b                   18.58790(10)
_cell_length_c                   15.55330(10)
_cell_measurement_reflns_used    167
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.72
_cell_volume                     3029.94(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL PLUS'
_computing_publication_material  'Bruker SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device       CCD
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27729
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_obs          0.0352
_refine_ls_shift/esd_max         -0.020
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+2.5888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0861
_refine_ls_wR_factor_obs         0.0782
_reflns_number_observed          5630
_reflns_number_total             6781
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om9901271.cif
_cod_data_source_block           cd385
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+2.5888P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+2.5888P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077774