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_4077805
_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            'C26.5 H56 N4 Si3 Zr'
_chemical_formula_weight         606.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.3260(10)
_cell_angle_beta                 67.9120(10)
_cell_angle_gamma                86.0950(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8111(2)
_cell_length_b                   13.2448(2)
_cell_length_c                   13.2748(2)
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      1.73
_cell_volume                     1793.84(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7279
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+5.2362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                3918
_reflns_number_total             4654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990347e.cif
_cod_data_source_block
'zrmetm_compound_4_in_Scott_and_co-workers_Triamidoamine chemistry....'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_original_formula_sum        'C26.50 H56 N4 Si3 Zr'
_cod_database_code               4077805