A bulky silyl shift-directed synthesis of a silyl-linked amidinate-amidine and its Zr(IV) complex.
Tong, Hong-Bo; Li, Min; Bai, Sheng-Di; Yuan, Shi-Fang; Chao, Jian-Bin; Huang, Shuping; Liu, Dian-Sheng; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4236–4241; doi:10.1039/c0dt01177k

data_7015107
_publ_section_title
;
 A bulky silyl shift-directed synthesis of a silyl-linked
 amidinate-amidine and its Zr(IV) complex.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4236
_journal_page_last               4241
_journal_paper_doi               10.1039/c0dt01177k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C37 H46 Cl3 N5 O2 Si Zr'
_chemical_formula_weight         818.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.506(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7016(17)
_cell_length_b                   20.676(2)
_cell_length_c                   26.029(3)
_cell_measurement_reflns_used    6050
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      2.53
_cell_volume                     7911.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32332
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.8102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         13925
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0566P)^2^+1.9467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                10269
_reflns_number_total             13925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01177k.txt
_cod_data_source_block           hs0303p
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        7911.6(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015107