(Cyanido-κ<i>C</i>)(2,2-diphenylacetamido-κ^2^<i>N</i>,<i>O</i>)bis(η^5^-pentamethylcyclopentadienyl)zirconium(IV)
Becker, Lisanne; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe; Acta Crystallographica Section E 70 (2014) m57–; doi:10.1107/S1600536814001160

data_2239023
_publ_section_title
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 (Cyanido-\k<i>C</i>)(2,2-diphenylacetamido-\k^2^<i>N</i>,<i>O</i>)bis(\h^5^-pentamethylcyclopentadienyl)zirconium(IV)
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_journal_coeditor_code           BT6957
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m57
_journal_paper_doi               10.1107/S1600536814001160
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zr (C10 H15)2 (C14 H12 N O) (C N)]'
_chemical_formula_moiety         'C35 H42 N2 O Zr'
_chemical_formula_sum            'C35 H42 N2 O Zr'
_chemical_formula_weight         597.93
_chemical_name_systematic
(Cyanido-\k<i>C</i>)(2,2-diphenylacetamido-\k^2^<i>N</i>,<i>O</i>)bis(\h^5^-pentamethylcyclopentadienyl)zirconium(IV)
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8961(3)
_cell_length_b                   12.0640(3)
_cell_length_c                   21.2489(5)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.41
_cell_volume                     3026.56(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82697
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6612
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+3.2391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                5575
_reflns_number_total             6612
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt6957sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239023
_cod_database_fobs_code          2239023