#------------------------------------------------------------------------------
#$Date: 2018-08-12 03:18:40 +0200 (dom 12 de ago de 2018) $
#$Revision: 209604 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002341
loop_
_publ_author_name
'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'
_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/[σ²(Fo²)+(0.1000P)²+0.5564P] where P=(Fo²+2Fc²)/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_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 '/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1551.91(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55611(7) 0.67450(5) 0.73691(4) 0.0293(2) Uani 1 1 d . . .
Si2 Si 0.6630(2) 0.88545(14) 0.65560(12) 0.0385(5) Uani 1 1 d . . .
Si1 Si 0.5447(2) 0.89609(15) 0.83625(12) 0.0399(5) Uani 1 1 d . . .
N3 N 0.6418(5) 0.5608(4) 0.6435(3) 0.0265(11) Uani 1 1 d . . .
N7 N 0.5931(6) 0.8283(4) 0.7451(3) 0.0323(13) Uani 1 1 d . . .
C24 C 0.3610(10) 0.9532(7) 0.8118(6) 0.061(2) Uani 1 1 d . . .
H24A H 0.3872 1.0035 0.7703 0.092 Uiso 1 1 calc R . .
H24B H 0.3404 0.9892 0.8664 0.092 Uiso 1 1 calc R . .
H24C H 0.2618 0.8959 0.7864 0.092 Uiso 1 1 calc R . .
N6 N 0.2510(5) 0.3686(4) 0.7442(3) 0.0361(14) Uani 1 1 d . . .
C11 C 0.5617(7) 0.4538(5) 0.7645(4) 0.0308(15) Uani 1 1 d . . .
H11 H 0.5610 0.3811 0.7758 0.037 Uiso 1 1 calc R . .
C13 C 0.2708(7) 0.2627(5) 0.7509(4) 0.0359(17) Uani 1 1 d . . .
H13 H 0.3899 0.2681 0.7705 0.043 Uiso 1 1 calc R . .
C6 C 0.7216(7) 0.4073(5) 0.6420(4) 0.0295(15) Uani 1 1 d . . .
C2 C 0.8334(7) 0.5996(6) 0.9664(4) 0.0440(19) Uani 1 1 d . . .
H2 H 0.8970 0.6101 1.0227 0.053 Uiso 1 1 calc R . .
C10 C 0.7365(7) 0.6225(5) 0.5037(4) 0.0418(18) Uani 1 1 d . . .
H10A H 0.7002 0.6837 0.5249 0.063 Uiso 1 1 calc R . .
H10B H 0.6677 0.5864 0.4481 0.063 Uiso 1 1 calc R . .
H10C H 0.8529 0.6458 0.4945 0.063 Uiso 1 1 calc R . .
C8 C 0.7187(6) 0.5464(5) 0.5717(4) 0.0327(16) Uani 1 1 d . . .
C4 C 0.9236(8) 0.7938(6) 0.9274(5) 0.0475(19) Uani 1 1 d . . .
H4A H 1.0422 0.7990 0.9319 0.071 Uiso 1 1 calc R . .
H4B H 0.9008 0.8283 0.9821 0.071 Uiso 1 1 calc R . .
H4C H 0.8921 0.8285 0.8785 0.071 Uiso 1 1 calc R . .
C17 C 0.0912(7) 0.5503(5) 0.8044(4) 0.046(2) Uani 1 1 d . . .
H17A H 0.0964 0.4867 0.8295 0.069 Uiso 1 1 calc R . .
H17B H -0.0252 0.5481 0.7879 0.069 Uiso 1 1 calc R . .
H17C H 0.1459 0.6127 0.8478 0.069 Uiso 1 1 calc R . .
C3 C 0.7309(7) 0.5045(5) 0.9210(4) 0.0419(18) Uani 1 1 d . . .
C19 C 0.5120(9) 0.8235(6) 0.5514(4) 0.054(2) Uani 1 1 d . . .
H19A H 0.4877 0.7466 0.5453 0.081 Uiso 1 1 calc R . .
H19B H 0.5615 0.8485 0.5006 0.081 Uiso 1 1 calc R . .
H19C H 0.4089 0.8435 0.5545 0.081 Uiso 1 1 calc R . .
C1 C 0.8245(7) 0.6792(5) 0.9117(4) 0.0360(16) Uani 1 1 d . . .
C20 C 0.6787(11) 1.0328(6) 0.6634(6) 0.067(3) Uani 1 1 d . . .
H20A H 0.5670 1.0421 0.6573 0.100 Uiso 1 1 calc R . .
H20B H 0.7370 1.0619 0.6165 0.100 Uiso 1 1 calc R . .
H20C H 0.7402 1.0696 0.7204 0.100 Uiso 1 1 calc R . .
C16 C 0.1809(6) 0.5557(5) 0.7213(4) 0.0288(14) Uani 1 1 d . . .
H16 H 0.1213 0.4925 0.6772 0.035 Uiso 1 1 calc R . .
C14 C 0.1616(10) 0.2137(6) 0.8193(5) 0.069(3) Uani 1 1 d . . .
H14A H 0.1993 0.2581 0.8766 0.104 Uiso 1 1 calc R . .
H14B H 0.1716 0.1428 0.8239 0.104 Uiso 1 1 calc R . .
H14C H 0.0453 0.2097 0.8003 0.104 Uiso 1 1 calc R . .
N5 N 0.3572(5) 0.5541(4) 0.7423(3) 0.0270(12) Uani 1 1 d . . .
N2 N 0.6611(5) 0.5271(4) 0.8414(3) 0.0289(12) Uani 1 1 d . . .
N1 N 0.7189(5) 0.6339(4) 0.8363(3) 0.0308(13) Uani 1 1 d . . .
N4 N 0.6437(5) 0.4722(4) 0.6853(3) 0.0291(12) Uani 1 1 d . . .
C22 C 0.4833(8) 0.8056(6) 0.9214(4) 0.050(2) Uani 1 1 d . . .
H22A H 0.4003 0.7405 0.8930 0.075 Uiso 1 1 calc R . .
H22B H 0.4365 0.8413 0.9668 0.075 Uiso 1 1 calc R . .
H22C H 0.5816 0.7885 0.9482 0.075 Uiso 1 1 calc R . .
C23 C 0.7247(10) 1.0141(6) 0.8936(5) 0.060(2) Uani 1 1 d . . .
H23A H 0.8305 1.0000 0.8850 0.089 Uiso 1 1 calc R . .
H23B H 0.7174 1.0248 0.9565 0.089 Uiso 1 1 calc R . .
H23C H 0.7179 1.0775 0.8687 0.089 Uiso 1 1 calc R . .
C21 C 0.8807(8) 0.8760(6) 0.6442(5) 0.059(2) Uani 1 1 d . . .
H21A H 0.9605 0.9260 0.6903 0.089 Uiso 1 1 calc R . .
H21B H 0.9079 0.8928 0.5866 0.089 Uiso 1 1 calc R . .
H21C H 0.8860 0.8042 0.6496 0.089 Uiso 1 1 calc R . .
C12 C 0.3753(6) 0.4557(5) 0.7500(3) 0.0277(14) Uani 1 1 d . . .
C7 C 0.7721(7) 0.4549(5) 0.5693(4) 0.0383(17) Uani 1 1 d . . .
H7 H 0.8311 0.4300 0.5268 0.046 Uiso 1 1 calc R . .
C18 C 0.1711(8) 0.6561(5) 0.6806(4) 0.0426(18) Uani 1 1 d . . .
H18A H 0.2310 0.7191 0.7224 0.064 Uiso 1 1 calc R . .
H18B H 0.0547 0.6553 0.6673 0.064 Uiso 1 1 calc R . .
H18C H 0.2215 0.6571 0.6265 0.064 Uiso 1 1 calc R . .
C9 C 0.7503(9) 0.3101(5) 0.6740(5) 0.050(2) Uani 1 1 d . . .
H9A H 0.8230 0.3300 0.7304 0.075 Uiso 1 1 calc R . .
H9B H 0.8027 0.2748 0.6312 0.075 Uiso 1 1 calc R . .
H9C H 0.6438 0.2621 0.6811 0.075 Uiso 1 1 calc R . .
C5 C 0.6893(11) 0.3904(6) 0.9421(5) 0.071(3) Uani 1 1 d . . .
H5A H 0.5715 0.3664 0.9485 0.106 Uiso 1 1 calc R . .
H5B H 0.7572 0.3884 0.9969 0.106 Uiso 1 1 calc R . .
H5C H 0.7127 0.3442 0.8943 0.106 Uiso 1 1 calc R . .
C15 C 0.2122(12) 0.1934(6) 0.6614(5) 0.067(3) Uani 1 1 d . . .
H15A H 0.0976 0.1919 0.6411 0.100 Uiso 1 1 calc R . .
H15B H 0.2177 0.1217 0.6667 0.100 Uiso 1 1 calc R . .
H15C H 0.2840 0.2225 0.6193 0.100 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Zn1 N5 133.4(2) . . ?
N7 Zn1 N1 112.0(2) . . ?
N5 Zn1 N1 95.61(17) . . ?
N7 Zn1 N3 130.50(14) . . ?
N5 Zn1 N3 87.44(16) . . ?
N1 Zn1 N3 84.14(18) . . ?
N7 Si2 C21 110.6(3) . . ?
N7 Si2 C19 110.8(2) . . ?
C21 Si2 C19 111.8(3) . . ?
N7 Si2 C20 114.3(3) . . ?
C21 Si2 C20 105.2(3) . . ?
C19 Si2 C20 103.9(4) . . ?
N7 Si1 C22 110.9(3) . . ?
N7 Si1 C24 114.3(3) . . ?
C22 Si1 C24 105.3(3) . . ?
N7 Si1 C23 113.5(3) . . ?
C22 Si1 C23 107.1(3) . . ?
C24 Si1 C23 105.1(4) . . ?
C8 N3 N4 103.7(5) . . ?
C8 N3 Zn1 147.5(4) . . ?
N4 N3 Zn1 107.3(3) . . ?
Si1 N7 Si2 124.4(3) . . ?
Si1 N7 Zn1 119.13(19) . . ?
Si2 N7 Zn1 116.4(3) . . ?
C12 N6 C13 124.8(5) . . ?
N2 C11 N4 110.2(3) . . ?
N2 C11 C12 113.4(5) . . ?
N4 C11 C12 112.4(5) . . ?
N6 C13 C15 109.3(5) . . ?
N6 C13 C14 108.3(5) . . ?
C15 C13 C14 109.6(5) . . ?
N4 C6 C7 105.8(5) . . ?
N4 C6 C9 124.0(4) . . ?
C7 C6 C9 130.1(5) . . ?
C3 C2 C1 106.7(6) . . ?
N3 C8 C7 111.5(5) . . ?
N3 C8 C10 121.8(6) . . ?
C7 C8 C10 126.7(5) . . ?
C2 C3 N2 106.6(5) . . ?
C2 C3 C5 132.6(6) . . ?
N2 C3 C5 120.7(6) . . ?
N1 C1 C2 109.4(5) . . ?
N1 C1 C4 122.7(5) . . ?
C2 C1 C4 127.8(6) . . ?
N5 C16 C18 111.0(4) . . ?
N5 C16 C17 111.5(5) . . ?
C18 C16 C17 109.6(5) . . ?
C12 N5 C16 114.1(4) . . ?
C12 N5 Zn1 120.1(3) . . ?
C16 N5 Zn1 124.8(3) . . ?
N1 N2 C3 110.4(5) . . ?
N1 N2 C11 119.9(4) . . ?
C3 N2 C11 129.0(5) . . ?
C1 N1 N2 106.9(5) . . ?
C1 N1 Zn1 139.9(4) . . ?
N2 N1 Zn1 109.2(4) . . ?
C6 N4 N3 112.2(4) . . ?
C6 N4 C11 126.6(5) . . ?
N3 N4 C11 121.2(4) . . ?
N6 C12 N5 124.9(5) . . ?
N6 C12 C11 121.6(5) . . ?
N5 C12 C11 113.4(4) . . ?
C8 C7 C6 106.8(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N7 1.932(5) . ?
Zn1 N5 1.964(3) . ?
Zn1 N1 2.121(5) . ?
Zn1 N3 2.237(4) . ?
Si2 N7 1.705(4) . ?
Si2 C21 1.862(7) . ?
Si2 C19 1.864(8) . ?
Si2 C20 1.878(8) . ?
Si1 N7 1.699(5) . ?
Si1 C22 1.867(5) . ?
Si1 C24 1.882(9) . ?
Si1 C23 1.882(8) . ?
N3 C8 1.341(5) . ?
N3 N4 1.381(6) . ?
N6 C12 1.301(6) . ?
N6 C13 1.446(8) . ?
C11 N2 1.442(7) . ?
C11 N4 1.455(5) . ?
C11 C12 1.541(7) . ?
C13 C15 1.499(10) . ?
C13 C14 1.531(5) . ?
C6 N4 1.348(7) . ?
C6 C7 1.376(6) . ?
C6 C9 1.473(9) . ?
C2 C3 1.362(9) . ?
C2 C1 1.413(9) . ?
C10 C8 1.503(7) . ?
C8 C7 1.375(9) . ?
C4 C1 1.478(8) . ?
C17 C16 1.530(6) . ?
C3 N2 1.380(8) . ?
C3 C5 1.513(9) . ?
C1 N1 1.336(7) . ?
C16 N5 1.465(7) . ?
C16 C18 1.525(8) . ?
N5 C12 1.346(7) . ?
N2 N1 1.359(6) . ?
