#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:34:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179536 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500519.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_4500519
loop_
_publ_author_name
'Dirtu, Marinela M.'
'Neuhausen, Christine'
'Naik, Anil D.'
'Léonard, Alexandre'
'Robert, Francois'
'Marchand-Brynaert, Jacqueline'
'Su, Bao-Lian'
'Garcia, Yann'
_publ_section_title
;
 Superlative Scaffold of 1,2,4-Triazole Derivative of Glycine Steering
 Linear Chain to a Chiral Helicate
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1375
_journal_paper_doi               10.1021/cg101634w
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C8 H8 Cd Cl N6 O6'
_chemical_formula_weight         432.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.164(2)
_cell_length_b                   7.6685(15)
_cell_length_c                   15.945(3)
_cell_measurement_reflns_used    16333
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.04
_cell_measurement_theta_min      2.82
_cell_volume                     1457.4(5)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'DIAMOND 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'ω 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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16333
_diffrn_reflns_theta_full        32.04
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0066(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0436
_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)+(0.0632P)²+1.5122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                4118
_reflns_number_total             5006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101634w_si_003.cif
_cod_data_source_block           cdgly2
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4500519
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd -0.005186(18) 0.15884(3) 0.257372(14) 0.02298(9) Uani 1 1 d .
N1 N 0.1627(2) 0.3145(4) 0.26771(19) 0.0261(5) Uani 1 1 d .
N2 N 0.1677(2) 0.4946(4) 0.26194(19) 0.0261(5) Uani 1 1 d .
N3 N 0.3357(2) 0.3893(4) 0.26724(19) 0.0250(5) Uani 1 1 d .
N4 N 0.0484(2) 0.0089(4) 0.14179(19) 0.0274(5) Uani 1 1 d .
N5 N 0.0620(3) -0.1687(4) 0.1380(2) 0.0295(6) Uani 1 1 d .
N6 N 0.1494(2) -0.0468(4) 0.04633(18) 0.0278(5) Uani 1 1 d .
O1 O 0.4122(2) 0.5034(4) 0.12725(19) 0.0397(6) Uani 1 1 d .
O2 O 0.5837(2) 0.3920(5) 0.1754(2) 0.0436(7) Uani 1 1 d .
O3 O 0.3822(3) 0.1244(5) -0.0351(2) 0.0447(7) Uani 1 1 d .
O4 O 0.3600(2) 0.0898(4) 0.10059(18) 0.0379(6) Uani 1 1 d .
O5 O 0.7983(3) 0.9206(4) 0.4656(2) 0.0475(8) Uani 1 1 d .
O6 O 0.5689(3) 0.2115(4) 0.5083(2) 0.0437(7) Uani 1 1 d .
Cl1 Cl -0.09651(9) 0.40494(11) 0.14825(6) 0.0357(2) Uani 1 1 d .
C1 C 0.2647(3) 0.2559(4) 0.2707(2) 0.0272(6) Uani 1 1 d .
H1 H 0.2851 0.1389 0.2746 0.033 Uiso 1 1 calc R
C2 C 0.2726(3) 0.5357(5) 0.2626(2) 0.0269(6) Uani 1 1 d .
H2 H 0.2996 0.6487 0.2603 0.032 Uiso 1 1 calc R
C3 C 0.4558(3) 0.3783(5) 0.2673(2) 0.0318(7) Uani 1 1 d .
H3A H 0.4812 0.2601 0.2819 0.038 Uiso 1 1 calc R
H3B H 0.4959 0.4551 0.3113 0.038 Uiso 1 1 calc R
C4 C 0.4852(3) 0.4272(5) 0.1816(2) 0.0300(7) Uani 1 1 d .
C5 C 0.1018(3) 0.0791(4) 0.0867(2) 0.0276(6) Uani 1 1 d .
H5 H 0.1063 0.1981 0.0767 0.033 Uiso 1 1 calc R
C6 C 0.1226(3) -0.1989(5) 0.0798(2) 0.0304(7) Uani 1 1 d .
H6 H 0.1438 -0.3087 0.0641 0.036 Uiso 1 1 calc R
C7 C 0.2203(3) -0.0172(6) -0.0162(2) 0.0340(7) Uani 1 1 d .
H7A H 0.1802 0.0545 -0.0624 0.041 Uiso 1 1 calc R
H7B H 0.2368 -0.1281 -0.0403 0.041 Uiso 1 1 calc R
C8 C 0.3297(3) 0.0723(5) 0.0243(2) 0.0294(6) Uani 1 1 d .
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'
Cd Cd -0.8075 1.2024 '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'
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'
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
N2 Cd1 N5 92.10(11) 2_545 2
N2 Cd1 N1 175.61(10) 2_545 .
N5 Cd1 N1 92.24(11) 2 .
N2 Cd1 N4 89.59(10) 2_545 .
N5 Cd1 N4 174.13(10) 2 .
N1 Cd1 N4 86.03(10) . .
N2 Cd1 Cl1 87.99(8) 2_545 2_545
N5 Cd1 Cl1 100.58(8) 2 2_545
N1 Cd1 Cl1 91.90(8) . 2_545
N4 Cd1 Cl1 85.10(8) . 2_545
N2 Cd1 Cl1 93.73(8) 2_545 .
N5 Cd1 Cl1 85.48(8) 2 .
N1 Cd1 Cl1 85.92(8) . .
N4 Cd1 Cl1 88.80(8) . .
Cl1 Cd1 Cl1 173.657(15) 2_545 .
C1 N1 N2 106.8(3) . .
C1 N1 Cd1 129.3(2) . .
N2 N1 Cd1 123.5(2) . .
C2 N2 N1 107.1(3) . .
C2 N2 Cd1 132.4(2) . 2
N1 N2 Cd1 120.24(19) . 2
C1 N3 C2 105.7(3) . .
C1 N3 C3 127.2(3) . .
C2 N3 C3 127.1(3) . .
C5 N4 N5 107.3(3) . .
C5 N4 Cd1 125.0(2) . .
N5 N4 Cd1 124.7(2) . .
C6 N5 N4 107.1(3) . .
C6 N5 Cd1 133.7(2) . 2_545
N4 N5 Cd1 118.3(2) . 2_545
C6 N6 C5 105.5(3) . .
C6 N6 C7 128.8(3) . .
C5 N6 C7 125.5(3) . .
Cd1 Cl1 Cd1 93.67(4) 2 .
N1 C1 N3 110.4(3) . .
N2 C2 N3 110.0(3) . .
N3 C3 C4 113.4(3) . .
O2 C4 O1 127.0(4) . .
O2 C4 C3 114.7(3) . .
O1 C4 C3 118.3(3) . .
N4 C5 N6 110.1(3) . .
N5 C6 N6 109.9(3) . .
N6 C7 C8 111.4(3) . .
O4 C8 O3 127.0(4) . .
O4 C8 C7 123.0(3) . .
O3 C8 C7 110.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.312(3) 2_545
Cd1 N5 2.339(3) 2
Cd1 N1 2.343(3) .
Cd1 N4 2.371(3) .
Cd1 Cl1 2.6159(10) 2_545
Cd1 Cl1 2.6555(10) .
N1 C1 1.311(4) .
N1 N2 1.387(4) .
N2 C2 1.312(4) .
N2 Cd1 2.312(3) 2
N3 C1 1.347(4) .
N3 C2 1.354(4) .
N3 C3 1.463(4) .
N4 C5 1.308(4) .
N4 N5 1.375(4) .
N5 C6 1.315(4) .
N5 Cd1 2.339(3) 2_545
N6 C6 1.350(5) .
N6 C5 1.353(4) .
N6 C7 1.460(4) .
O1 C4 1.255(5) .
O2 C4 1.251(4) .
O3 C8 1.306(4) .
O4 C8 1.206(4) .
Cl1 Cd1 2.6159(10) 2
C3 C4 1.527(5) .
C7 C8 1.522(5) .
