[<i>N</i>-(2-Anilinoethyl)-<i>N</i>'-(trimethylsilyl)benzenecarboximidamidato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''](benzonitrile-κ<i>N</i>)trichloridozirconium(IV)
Li, Wei; Bai, Shengdi; Su, Feng; Duan, Xine; Liu, Diansheng; IUCrData 2 (2017) x170380–; doi:10.1107/S2414314617003807

data_1559271
_publ_section_title
;
 [<i>N</i>-(2-Anilinoethyl)-<i>N</i>'-(trimethylsilyl)benzenecarboximidamidato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''](benzonitrile-\k<i>N</i>)trichloridozirconium(IV)
;
_journal_coeditor_code           ZQ4018
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170380
_journal_paper_doi               10.1107/S2414314617003807
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Zr (C18 H24 N3 Si) Cl3 (C7 H5 N)]'
_chemical_formula_sum            'C25 H29 Cl3 N4 Si Zr'
_chemical_formula_weight         611.18
_chemical_name_systematic
'[<i>N</i>-(2-Anilinoethyl)-<i>N</i>'-(trimethylsilyl)benzenecarboximidamidato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''](benzonitrile-\k<i>N</i>)trichloridozirconium(IV)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.830(2)
_cell_length_b                   14.292(9)
_cell_length_c                   11.057(6)
_cell_measurement_reflns_used    2629
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      28.543
_cell_measurement_theta_min      2.229
_cell_volume                     5662(5)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      194(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29608
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         1.534
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.795
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1602 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0852P)^2^+0.8394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                5601
_reflns_number_total             9600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4018sup1.cif
_cod_data_source_block           I
_cod_database_code               1559271
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.810
_shelx_hkl_checksum              56568
_shelx_res_checksum              86273
_cod_database_fobs_code 1559271