#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051440.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_7051440
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              629
_journal_page_last               632
_journal_paper_doi               10.1039/a902177i
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C22 H32 Cl2 N2 O2 Zn '
_chemical_formula_sum            'C22 H32 Cl2 N2 O2 Zn'
_chemical_formula_weight         492.79
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.45(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.646(2)
_cell_length_b                   8.597(2)
_cell_length_c                   10.128(2)
_cell_measurement_temperature    298.2
_cell_volume                     1229.2(4)
_diffrn_ambient_temperature      298.2
_exptl_crystal_density_diffrn    1.331
_refine_ls_R_factor_obs          0.0505
_refine_ls_wR_factor_obs         0.0508
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 61 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

    Replacing duplicated symmetry operators
        '  +x,  +y,  +z'
        '  -x,  +y,  -z'
    with
        -x+1/2,y+1/2,-z
        x+1/2,y+1/2,z
    in order to present full group of symmetry space group 'C 1 2 1'.

    Andrius Merkys
    2014-07-14

;
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C22 H32 Cl2 N2 O2 Zn '
_cod_database_code               7051440
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  +y,  -z'
-x+1/2,y+1/2,-z
x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Zn(1) 0.0000 -0.0148 0.0000 0.0650(2) Uani ? ?
Cl(1) 0.0639(1) -0.1520(2) -0.1341(2) 0.1622(8) Uani ? ?
O(1) -0.1953(2) -0.0171(5) -0.4206(2) 0.0539(7) Uani ? ?
N(1) -0.0752(2) 0.1677(4) -0.1123(3) 0.0310(9) Uani ? ?
C(1) -0.0367(3) 0.3072(4) -0.0658(3) 0.0357(10) Uani ? ?
C(2) -0.0660(3) 0.4424(4) -0.1399(4) 0.044(1) Uani ? ?
C(3) -0.1360(3) 0.4314(5) -0.2630(4) 0.054(1) Uani ? ?
C(4) -0.1730(3) 0.2902(5) -0.3092(4) 0.051(1) Uani ? ?
C(5) -0.1438(3) 0.1578(5) -0.2318(4) 0.0380(10) Uani ? ?
C(6) -0.1853(2) 0.0014(6) -0.2760(3) 0.0410(9) Uani ? ?
C(7) -0.1068(3) -0.0337(8) -0.4547(4) 0.067(1) Uani ? ?
C(8) -0.2836(3) -0.0331(7) -0.2506(4) 0.052(1) Uani ? ?
C(9) -0.2803(3) 0.0121(8) -0.1027(3) 0.064(2) Uani ? ?
C(10) -0.3630(3) 0.0573(7) -0.3491(4) 0.073(2) Uani ? ?
C(11) -0.3010(4) -0.2127(6) -0.2688(6) 0.085(2) Uani ? ?
H(1) -0.0385 0.5395 -0.1062 0.0552 Uani ? ?
H(2) -0.1574 0.5215 -0.3153 0.0670 Uani ? ?
H(3) -0.2199 0.2820 -0.3940 0.0597 Uani ? ?
H(4) -0.1418 -0.0755 -0.2294 0.0490 Uani ? ?
H(5) -0.1183 -0.0427 -0.5513 0.0822 Uani ? ?
H(6) -0.0755 -0.1249 -0.4122 0.0822 Uani ? ?
H(7) -0.0683 0.0544 -0.4235 0.0822 Uani ? ?
H(8) -0.2655 0.1199 -0.0894 0.0767 Uani ? ?
H(9) -0.2333 -0.0472 -0.0406 0.0767 Uani ? ?
H(10) -0.3404 -0.0069 -0.0867 0.0767 Uani ? ?
H(11) -0.3522 0.1659 -0.3350 0.0890 Uani ? ?
H(12) -0.4221 0.0307 -0.3334 0.0890 Uani ? ?
H(13) -0.3641 0.0324 -0.4412 0.0890 Uani ? ?
H(14) -0.3613 -0.2365 -0.2548 0.1001 Uani ? ?
H(15) -0.2531 -0.2669 -0.2052 0.1001 Uani ? ?
H(16) -0.3011 -0.2413 -0.3597 0.1001 Uani ? ?
Cl(1*) -0.0639(1) -0.1520(2) 0.1341(2) 0.1622(8) Uani ? ?
N(1*) 0.0752(2) 0.1677(4) 0.1123(3) 0.0310(9) Uani ? ?
C(1*) 0.0367(3) 0.3072(4) 0.0658(3) 0.0357(10) Uani ? ?
C(5*) 0.1438(3) 0.1578(5) 0.2319(4) 0.0380(10) Uani ? ?
C(2*) 0.0660(3) 0.4424(4) 0.1399(4) 0.044(1) Uani ? ?
C(4*) 0.1730(3) 0.2902(5) 0.3092(4) 0.051(1) Uani ? ?
C(6*) 0.1853(2) 0.0014(6) 0.2760(3) 0.0410(9) Uani ? ?
C(3*) 0.1360(3) 0.4314(5) 0.2630(4) 0.054(1) Uani ? ?
H(1*) 0.0385 0.5395 0.1062 0.0552 Uani ? ?
H(3*) 0.2199 0.2820 0.3940 0.0597 Uani ? ?
O(1*) 0.1953(2) -0.0171(5) 0.4206(2) 0.0539(7) Uani ? ?
C(8*) 0.2836(3) -0.0331(7) 0.2506(4) 0.052(1) Uani ? ?
H(4*) 0.1418 -0.0755 0.2294 0.0490 Uani ? ?
H(2*) 0.1574 0.5215 0.3153 0.0670 Uani ? ?
C(7*) 0.1068(3) -0.0337(8) 0.4547(4) 0.067(1) Uani ? ?
C(9*) 0.2803(3) 0.0121(8) 0.1027(3) 0.064(2) Uani ? ?
C(10*) 0.3630(3) 0.0573(7) 0.3491(4) 0.073(2) Uani ? ?
C(11*) 0.3010(4) -0.2127(6) 0.2688(6) 0.085(2) Uani ? ?
H(5*) 0.1183 -0.0427 0.5513 0.0822 Uani ? ?
H(6*) 0.0755 -0.1249 0.4122 0.0822 Uani ? ?
H(7*) 0.0683 0.0544 0.4235 0.0822 Uani ? ?
H(8*) 0.2655 0.1199 0.0894 0.0767 Uani ? ?
H(9*) 0.2333 -0.0472 0.0407 0.0767 Uani ? ?
H(10*) 0.3404 -0.0069 0.0867 0.0767 Uani ? ?
H(11*) 0.3522 0.1659 0.3350 0.0890 Uani ? ?
H(12*) 0.4221 0.0307 0.3334 0.0890 Uani ? ?
H(13*) 0.3641 0.0324 0.4412 0.0890 Uani ? ?
H(14*) 0.3613 -0.2365 0.2548 0.1001 Uani ? ?
H(15*) 0.2531 -0.2669 0.2052 0.1001 Uani ? ?
H(16*) 0.3011 -0.2413 0.3597 0.1001 Uani ? ?
