Triamidoamine Chemistry of Zirconium
Morton, Colin; Munslow, Ian J.; Sanders, Christopher J.; Alcock, Nathaniel W.; Scott, Peter; Organometallics 18 (1999) 4608–; doi:10.1021/om990347e

data_4077804
_publ_section_title
;
 Triamidoamine Chemistry of Zirconium
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4608
_journal_paper_doi               10.1021/om990347e
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C24 H57 Cl N4 Si3 Zr'
_chemical_formula_weight         612.68
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.74
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4097(2)
_cell_length_b                   15.66210(10)
_cell_length_c                   18.2802(2)
_cell_measurement_reflns_used    20875
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      1.71
_cell_volume                     3548.91(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20875
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+5.2490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                5624
_reflns_number_total             8332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990347e.cif
_cod_data_source_block
'zrnsml_compound_3_in_Scott_and_co-workers_Triamidoamine chemistry....'
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077804