Reactivity Studies of a Zirconium Methylidene Complex: Group Transfer and Methylenation Reactions
Kurogi, Takashi; Kamitani, Masahiro; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.; Organometallics 36 (2016) 74–; doi:10.1021/acs.organomet.6b00594

data_4088975
_publ_section_title
;
 Reactivity Studies of a Zirconium Methylidene Complex: Group Transfer and
 Methylenation Reactions
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              74
_journal_paper_doi               10.1021/acs.organomet.6b00594
_journal_volume                  36
_journal_year                    2016
_chemical_formula_moiety         'C80 H118 N2 O4 P4 Zr2, 3(C5 H12)'
_chemical_formula_sum            'C95 H154 N2 O4 P4 Zr2'
_chemical_formula_weight         1694.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                83.298(2)
_cell_angle_beta                 86.298(2)
_cell_angle_gamma                60.308(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9074(5)
_cell_length_b                   12.9602(4)
_cell_length_c                   15.8333(6)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.24
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.295
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_refine_ls_number_reflns         10462
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_refine_ls_R_factor_all          0.0399
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.8646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                9410
_reflns_number_total             10462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00594_si_002.cif
_cod_data_source_block           UP9244
_cod_database_code               4088975
_shelx_res_checksum              38520
_shelx_hkl_checksum              73482
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'