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#$Date: 2018-08-12 04:18:40 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/05/7030505.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_7030505
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            'C18 H29 Cl N6 Zn'
_chemical_formula_weight         430.29
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 113.525(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.649(5)
_cell_length_b                   13.089(7)
_cell_length_c                   10.018(6)
_cell_measurement_reflns_used    215
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      16.584
_cell_measurement_theta_min      2.708
_cell_volume                     1039.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0916
_diffrn_reflns_av_sigmaI/netI    0.2987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4368
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                692
_reflns_number_total             1988
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7002339
_cod_data_source_file            b910048b.txt
_cod_data_source_block           2
_cod_original_cell_volume        1039.9(10)
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7030505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Zn1 Zn 0.99427(18) 0.2500 0.67056(12) 0.0351(4) Uani 1 2 d S
Cl1 Cl 1.0413(4) 0.2500 0.4725(3) 0.0423(8) Uani 1 2 d S
N1 N 1.1159(8) 0.3610(4) 0.8253(6) 0.0322(16) Uani 1 1 d .
N2 N 1.0997(8) 0.3413(4) 0.9534(6) 0.0316(16) Uani 1 1 d .
N3 N 0.7949(12) 0.2500 0.7178(8) 0.036(2) Uani 1 2 d S
N4 N 0.7031(11) 0.2500 0.9082(8) 0.030(2) Uani 1 2 d S
C1 C 1.1781(10) 0.4143(6) 1.0524(8) 0.037(2) Uani 1 1 d .
C2 C 1.2464(10) 0.4830(5) 0.9877(8) 0.037(2) Uani 1 1 d .
H2 H 1.3108 0.5419 1.0316 0.044 Uiso 1 1 calc R
C3 C 1.2032(10) 0.4498(5) 0.8456(8) 0.0312(18) Uani 1 1 d .
C4 C 1.1849(11) 0.4135(5) 1.2055(7) 0.045(2) Uani 1 1 d .
H4A H 1.1731 0.4835 1.2350 0.068 Uiso 1 1 calc R
H4B H 1.2932 0.3853 1.2721 0.068 Uiso 1 1 calc R
H4C H 1.0929 0.3713 1.2086 0.068 Uiso 1 1 calc R
C5 C 1.2381(11) 0.4946(5) 0.7246(7) 0.043(2) Uani 1 1 d .
H5A H 1.1940 0.4492 0.6398 0.065 Uiso 1 1 calc R
H5B H 1.3601 0.5027 0.7550 0.065 Uiso 1 1 calc R
H5C H 1.1833 0.5615 0.6988 0.065 Uiso 1 1 calc R
C6 C 1.0125(14) 0.2500 0.9663(10) 0.032(3) Uani 1 2 d S
H6 H 1.0157 0.2500 1.0672 0.038 Uiso 1 2 calc SR
C7 C 0.8257(16) 0.2500 0.8621(11) 0.036(3) Uani 1 2 d S
C10 C 0.6192(16) 0.2500 0.6066(10) 0.036(3) Uani 1 2 d S
C11 C 0.6248(17) 0.2500 0.4586(12) 0.071(4) Uani 1 2 d S
H11A H 0.7019 0.3035 0.4543 0.107 Uiso 0.50 1 calc P
H11B H 0.5115 0.2631 0.3843 0.107 Uiso 0.50 1 calc P
H11C H 0.6645 0.1834 0.4406 0.107 Uiso 0.50 1 calc P
C12 C 0.5223(11) 0.1551(6) 0.6186(8) 0.052(2) Uani 1 1 d .
H12A H 0.5772 0.0938 0.6020 0.078 Uiso 1 1 calc .
H12B H 0.4061 0.1586 0.5455 0.078 Uiso 1 1 calc .
H12C H 0.5213 0.1520 0.7160 0.078 Uiso 1 1 calc .
C8 C 0.7420(13) 0.2500 1.0626(9) 0.028(3) Uani 1 2 d S
H8A H 0.8082 0.3114 1.1093 0.034 Uiso 0.50 1 calc PR
H8B H 0.8082 0.1886 1.1093 0.034 Uiso 0.50 1 calc PR
C9 C 0.5731(16) 0.2500 1.0772(11) 0.045(3) Uani 1 2 d S
H9A H 0.5927 0.2500 1.1805 0.067 Uiso 1 2 calc S
H9B H 0.5091 0.1889 1.0302 0.067 Uiso 0.50 1 calc P
H9C H 0.5091 0.3111 1.0302 0.067 Uiso 0.50 1 calc P
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'
Cl Cl 0.1484 0.1585 '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
N3 Zn1 N1 93.0(2) . .
N3 Zn1 N1 93.0(2) . 4_565
N1 Zn1 N1 88.7(3) . 4_565
N3 Zn1 Cl1 136.2(3) . .
N1 Zn1 Cl1 117.14(17) . .
N1 Zn1 Cl1 117.14(17) 4_565 .
C3 N1 N2 106.2(6) . .
C3 N1 Zn1 142.9(5) . .
N2 N1 Zn1 110.9(4) . .
C1 N2 N1 110.3(6) . .
C1 N2 C6 130.3(6) . .
N1 N2 C6 119.4(6) . .
C7 N3 C10 120.3(9) . .
C7 N3 Zn1 116.0(8) . .
C10 N3 Zn1 123.7(6) . .
C7 N4 C8 120.0(9) . .
N2 C1 C2 107.6(6) . .
N2 C1 C4 123.1(7) . .
C2 C1 C4 129.4(7) . .
C1 C2 C3 106.8(7) . .
N1 C3 C2 109.1(6) . .
N1 C3 C5 119.9(6) . .
C2 C3 C5 131.0(7) . .
N2 C6 N2 111.5(9) . 4_565
N2 C6 C7 112.6(6) . .
N2 C6 C7 112.6(6) 4_565 .
N4 C7 N3 122.0(11) . .
N4 C7 C6 122.6(10) . .
N3 C7 C6 115.4(10) . .
N3 C10 C11 108.3(10) . .
N3 C10 C12 111.8(6) . .
C11 C10 C12 108.2(6) . .
N3 C10 C12 111.8(6) . 4_565
C11 C10 C12 108.2(6) . 4_565
C12 C10 C12 108.6(10) . 4_565
N4 C8 C9 106.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.961(9) .
Zn1 N1 2.078(6) .
Zn1 N1 2.078(6) 4_565
Zn1 Cl1 2.179(3) .
N1 C3 1.357(8) .
N1 N2 1.371(7) .
N2 C1 1.349(8) .
N2 C6 1.446(8) .
N3 C7 1.362(12) .
N3 C10 1.482(15) .
N4 C7 1.314(13) .
N4 C8 1.446(10) .
C1 C2 1.372(9) .
C1 C4 1.511(9) .
C2 C3 1.389(9) .
C3 C5 1.482(9) .
C6 N2 1.446(8) 4_565
C6 C7 1.534(15) .
C10 C11 1.503(13) .
C10 C12 1.530(11) .
C10 C12 1.530(11) 4_565
C8 C9 1.525(14) .
