Synthesis, structures and ring-opening polymerization studies of new zinc chloride and amide complexes supported by amidinate heteroscorpionate ligands
Sánchez-Barba, Luis F.; Alonso-Moreno, Carlos; Garcés, Andrés; Fajardo, Mariano; Fernández-Baeza, Juan; Otero, Antonio; Lara-Sánchez, Agustín; Rodríguez, Ana M.; López-Solera, Isabel; Dalton Transactions  (2009) 8054–8062; doi:10.1039/b910048b

data_7030507
_publ_section_title
;
 Synthesis, structures and ring-opening polymerization studies of new
 zinc chloride and amide complexes supported by amidinate
 heteroscorpionate ligands
;
_journal_coden_ASTM              DTARAF
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              8054
_journal_page_last               8062
_journal_paper_doi               10.1039/b910048b
_journal_year                    2009
_chemical_formula_sum            'C24 H47 N7 Si2 Zn'
_chemical_formula_weight         555.24
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.475(4)
_cell_angle_beta                 96.113(4)
_cell_angle_gamma                105.423(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2710(5)
_cell_length_b                   13.0287(8)
_cell_length_c                   15.1904(9)
_cell_measurement_temperature    180(2)
_cell_volume                     1551.91(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scan'
_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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.2563
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12355
_diffrn_reflns_theta_full        29.92
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.124520
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.0715
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2531
_reflns_number_gt                3496
_reflns_number_total             7013
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7002341
_cod_data_source_file            b910048b.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1551.91(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030507