#------------------------------------------------------------------------------
#$Date: 2019-10-09 12:42:44 +0300 (Wed, 09 Oct 2019) $
#$Revision: 219203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/57/1505775.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_1505775
loop_
_publ_author_name
'Chen, Hsuan-Ying'
'Tang, Hui-Yi'
'Lin, Chu-Chieh'
_publ_section_title
;
 Ring-Opening Polymerization of Lactides Initiated by Zinc Alkoxides
 Derived from NNO-Tridentate Ligands
;
_journal_coden_ASTM              MAMOBX
_journal_issue                   11
_journal_name_full               Macromolecules
_journal_page_first              3745
_journal_page_last               3752
_journal_paper_doi               10.1021/ma060471r
_journal_volume                  39
_journal_year                    2006
_chemical_formula_sum            'C18 H23 Cl N2 O Zn'
_chemical_formula_weight         384.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 127.982(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.007(6)
_cell_length_b                   10.410(3)
_cell_length_c                   17.682(4)
_cell_measurement_reflns_used    3963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.826
_cell_measurement_theta_min      2.478
_cell_volume                     3628.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9949
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4859
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2675
_reflns_number_total             3566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma060471rsi20060302_085735.cif
_cod_data_source_block           1b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_cell_volume        3628.1(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1505775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn Zn 0.072698(16) 0.75871(3) 0.36311(2) 0.04140(17) Uani 1 1 d .
O O 0.03080(11) 0.7430(2) 0.21302(16) 0.0480(6) Uani 1 1 d .
N1 N 0.12043(13) 0.9149(2) 0.34756(18) 0.0479(6) Uani 1 1 d .
N2 N 0.08479(12) 0.9073(3) 0.46809(17) 0.0493(6) Uani 1 1 d .
C1 C 0.07143(15) 0.7348(3) 0.1901(2) 0.0419(7) Uani 1 1 d .
C2 C 0.05586(17) 0.6471(3) 0.1177(2) 0.0553(8) Uani 1 1 d .
H2A H 0.0166 0.5979 0.0872 0.066 Uiso 1 1 calc R
C3 C 0.09653(17) 0.6329(3) 0.0917(3) 0.0583(9) Uani 1 1 d .
H3A H 0.0844 0.5750 0.0434 0.070 Uiso 1 1 calc R
C4 C 0.15734(16) 0.7052(3) 0.1369(2) 0.0467(7) Uani 1 1 d .
C5 C 0.19991(19) 0.6896(3) 0.1106(3) 0.0599(9) Uani 1 1 d .
H5A H 0.1882 0.6307 0.0631 0.072 Uiso 1 1 calc R
C6 C 0.2579(2) 0.7593(3) 0.1537(3) 0.0624(10) Uani 1 1 d .
H6A H 0.2856 0.7481 0.1358 0.075 Uiso 1 1 calc R
C7 C 0.27524(16) 0.8470(4) 0.2243(3) 0.0588(9) Uani 1 1 d .
H7A H 0.3149 0.8947 0.2536 0.071 Uiso 1 1 calc R
C8 C 0.23528(14) 0.8648(3) 0.2517(2) 0.0505(7) Uani 1 1 d .
H8A H 0.2484 0.9238 0.2998 0.061 Uiso 1 1 calc R
C9 C 0.17394(14) 0.7948(3) 0.2080(2) 0.0405(6) Uani 1 1 d .
C10 C 0.13037(14) 0.8102(3) 0.2345(2) 0.0401(6) Uani 1 1 d .
C11 C 0.14497(15) 0.9087(3) 0.3027(2) 0.0474(7) Uani 1 1 d .
H11A H 0.1751 0.9732 0.3148 0.057 Uiso 1 1 calc R
C12 C 0.1395(2) 1.0247(4) 0.4122(3) 0.0680(10) Uani 1 1 d .
H12A H 0.1051 1.0911 0.3794 0.082 Uiso 1 1 calc R
H12B H 0.1823 1.0607 0.4326 0.082 Uiso 1 1 calc R
C13 C 0.14600(17) 0.9768(4) 0.4980(2) 0.0638(10) Uani 1 1 d .
H13A H 0.1850 0.9202 0.5357 0.077 Uiso 1 1 calc R
H13B H 0.1534 1.0490 0.5381 0.077 Uiso 1 1 calc R
C14 C 0.02702(18) 0.9961(3) 0.4233(3) 0.0670(10) Uani 1 1 d .
H14A H 0.0346 1.0552 0.4707 0.100 Uiso 1 1 calc R
H14B H -0.0138 0.9482 0.3972 0.100 Uiso 1 1 calc R
H14C H 0.0225 1.0428 0.3729 0.100 Uiso 1 1 calc R
C15 C 0.0963(2) 0.8488(4) 0.5530(3) 0.0744(11) Uani 1 1 d .
H15A H 0.1006 0.9152 0.5940 0.112 Uiso 1 1 calc R
H15B H 0.1372 0.7987 0.5873 0.112 Uiso 1 1 calc R
H15C H 0.0587 0.7943 0.5329 0.112 Uiso 1 1 calc R
C16 C 0.13361(17) 0.6098(3) 0.4406(2) 0.0578(8) Uani 1 1 d .
H16A H 0.1652 0.6366 0.5071 0.069 Uiso 1 1 calc R
H16B H 0.1061 0.5413 0.4376 0.069 Uiso 1 1 calc R
C17 C 0.1721(3) 0.5582(6) 0.4112(5) 0.136(2) Uani 1 1 d .
H17A H 0.1992 0.4873 0.4520 0.204 Uiso 1 1 calc R
H17B H 0.2011 0.6238 0.4162 0.204 Uiso 1 1 calc R
H17C H 0.1415 0.5291 0.3460 0.204 Uiso 1 1 calc R
Cl Cl -0.02753(19) 1.3102(2) 0.3003(2) 0.2273(14) Uani 1 1 d .
C18 C 0.0000 1.4010(11) 0.2500 0.193(6) Uani 1 2 d S
H18B H -0.042(8) 1.493(17) 0.216(12) 0.231 Uiso 0.50 1 d 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'
O O 0.0106 0.0060 '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
C16 Zn O 120.32(12) . 2
C16 Zn N1 115.27(12) . .
O Zn N1 123.61(9) 2 .
C16 Zn O 111.56(11) . .
O Zn O 74.29(9) 2 .
N1 Zn O 77.74(8) . .
C16 Zn N2 107.59(12) . .
O Zn N2 93.97(9) 2 .
N1 Zn N2 77.54(9) . .
O Zn N2 139.75(9) . .
C1 O Zn 134.9(2) . 2
C1 O Zn 119.97(19) . .
Zn O Zn 105.00(9) 2 .
C11 N1 C12 118.3(3) . .
C11 N1 Zn 124.5(2) . .
C12 N1 Zn 115.54(18) . .
C13 N2 C14 110.2(3) . .
C13 N2 C15 109.2(3) . .
C14 N2 C15 108.7(3) . .
C13 N2 Zn 102.32(17) . .
C14 N2 Zn 113.13(19) . .
C15 N2 Zn 113.1(2) . .
O C1 C10 122.5(3) . .
O C1 C2 119.2(3) . .
C10 C1 C2 118.3(3) . .
C3 C2 C1 122.0(3) . .
C2 C3 C4 121.1(3) . .
C9 C4 C5 120.3(3) . .
C9 C4 C3 118.5(3) . .
C5 C4 C3 121.2(3) . .
C6 C5 C4 121.0(3) . .
C5 C6 C7 119.5(3) . .
C8 C7 C6 121.2(3) . .
C7 C8 C9 121.2(3) . .
C4 C9 C8 116.8(3) . .
C4 C9 C10 120.0(3) . .
C8 C9 C10 123.2(3) . .
C1 C10 C9 120.0(3) . .
C1 C10 C11 120.0(3) . .
C9 C10 C11 119.9(2) . .
N1 C11 C10 125.9(3) . .
N1 C12 C13 107.9(3) . .
N2 C13 C12 111.0(3) . .
C17 C16 Zn 115.7(3) . .
Cl C18 Cl 112.7(7) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn C16 2.008(3) .
Zn O 2.061(2) 2
Zn N1 2.133(3) .
Zn O 2.178(2) .
Zn N2 2.289(2) .
O C1 1.308(4) .
O Zn 2.061(2) 2
N1 C11 1.268(4) .
N1 C12 1.473(4) .
N2 C13 1.466(4) .
N2 C14 1.470(4) .
N2 C15 1.474(4) .
C1 C10 1.408(4) .
C1 C2 1.417(4) .
C2 C3 1.359(4) .
C3 C4 1.422(5) .
C4 C9 1.408(4) .
C4 C5 1.409(4) .
C5 C6 1.360(5) .
C6 C7 1.384(5) .
C7 C8 1.365(4) .
C8 C9 1.422(4) .
C9 C10 1.435(4) .
C10 C11 1.449(4) .
C12 C13 1.507(5) .
C16 C17 1.449(6) .
Cl C18 1.706(7) .
C18 Cl 1.706(6) 2
