#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:19:04 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705470.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_7705470
loop_
_publ_author_name
'Shuvaev, Sergey'
'Suturina, Elizaveta A.'
'Rotile, Nicholas J.'
'Astashkin, Andrei'
'Ziegler, Christopher J.'
'Ross, Alana W.'
'Walker, Tia L.'
'Caravan, Peter'
'Taschner, Ian S.'
_publ_section_title
;
 Revisiting dithiadiaza macrocyclic chelators for copper-64 PET imaging.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14088
_journal_page_last               14098
_journal_paper_doi               10.1039/d0dt02787a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C14 H32 Cl2 N2 O6 S2'
_chemical_formula_weight         459.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                64.705(3)
_cell_angle_beta                 89.681(3)
_cell_angle_gamma                71.834(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2747(5)
_cell_length_b                   8.4428(5)
_cell_length_c                   8.5526(5)
_cell_measurement_reflns_used    6405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.66
_cell_volume                     507.59(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9216
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         2.620
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1017P)²+2.2901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2199
_reflns_number_total             2508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02787a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705468--7705470.cif.
;
_cod_original_cell_volume        507.59(5)
_cod_database_code               7705470
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0507(4) 0.7084(4) 0.1121(4) 0.0065(6) Uani 1 1 d . . . . .
C2 C 0.1006(4) 0.5290(4) 0.2817(4) 0.0084(6) Uani 1 1 d . . . . .
H2A H 0.191364 0.526902 0.358250 0.010 Uiso 1 1 calc R U . . .
H2B H -0.000527 0.523816 0.343522 0.010 Uiso 1 1 calc R U . . .
C3 C 0.1493(4) 0.1908(4) 0.3951(4) 0.0069(6) Uani 1 1 d . . . . .
H3A H 0.177392 0.089409 0.359308 0.008 Uiso 1 1 calc R U . . .
H3B H 0.028402 0.217797 0.416934 0.008 Uiso 1 1 calc R U . . .
C4 C 0.2650(4) 0.1231(4) 0.5644(4) 0.0090(6) Uani 1 1 d . . . . .
H4A H 0.228260 0.215988 0.610768 0.011 Uiso 1 1 calc R U . . .
H4B H 0.385279 0.107466 0.542482 0.011 Uiso 1 1 calc R U . . .
C5 C 0.2536(4) -0.0658(4) 0.6994(4) 0.0053(5) Uani 1 1 d . . . . .
H5A H 0.295796 -0.158747 0.653690 0.006 Uiso 1 1 calc R U . . .
H5B H 0.131543 -0.050297 0.713133 0.006 Uiso 1 1 calc R U . . .
C6 C 0.3425(4) 0.3415(4) 0.1934(4) 0.0085(6) Uani 1 1 d . . . . .
H6A H 0.423991 0.315433 0.292807 0.010 Uiso 1 1 calc R U . . .
H6B H 0.339731 0.460262 0.094831 0.010 Uiso 1 1 calc R U . . .
C7 C 0.4068(4) 0.1856(4) 0.1392(4) 0.0090(6) Uani 1 1 d . . . . .
H7A H 0.329313 0.215089 0.035347 0.011 Uiso 1 1 calc R U . . .
H7B H 0.403665 0.067960 0.235200 0.011 Uiso 1 1 calc R U . . .
Cl1 Cl 0.30779(17) 0.48597(18) 0.68353(16) 0.0374(3) Uani 1 1 d . . . . .
H1 H 0.102(6) 0.380(6) 0.167(6) 0.008(10) Uiso 1 1 d . . . . .
N1 N 0.1649(3) 0.3632(4) 0.2461(3) 0.0057(5) Uani 1 1 d . . . . .
O1 O 0.0105(3) 0.7101(3) -0.0265(3) 0.0091(5) Uani 1 1 d . . . . .
H1A H 0.016163 0.602412 -0.008403 0.014 Uiso 0.28 1 calc R U P . .
O2 O 0.0501(3) 0.8504(3) 0.1337(3) 0.0085(5) Uani 1 1 d . . . . .
H2 H 0.021857 0.945623 0.036567 0.013 Uiso 0.72 1 calc R U P . .
O3 O 0.3638(4) 0.7675(4) 0.3574(4) 0.0295(7) Uani 1 1 d . . . . .
S1 S 0.62337(10) 0.15384(11) 0.08863(10) 0.0108(2) 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'
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'
S S 0.1246 0.1234 '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'
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
O1 C1 O2 126.2(3) . . ?
O1 C1 C2 120.6(3) . . ?
O2 C1 C2 113.2(3) . . ?
N1 C2 C1 110.6(2) . . ?
N1 C3 C4 114.1(2) . . ?
C3 C4 C5 109.1(2) . . ?
C4 C5 S1 113.1(2) . 2_656 ?
N1 C6 C7 112.6(2) . . ?
C6 C7 S1 111.8(2) . . ?
C2 N1 C3 111.5(2) . . ?
C2 N1 C6 110.5(2) . . ?
C3 N1 C6 114.9(2) . . ?
C7 S1 C5 102.09(14) . 2_656 ?
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
C1 O1 1.226(4) . ?
C1 O2 1.287(4) . ?
C1 C2 1.519(4) . ?
C2 N1 1.494(4) . ?
C3 N1 1.513(4) . ?
C3 C4 1.519(4) . ?
C4 C5 1.551(4) . ?
C5 S1 1.809(3) 2_656 ?
C6 N1 1.514(4) . ?
C6 C7 1.521(4) . ?
C7 S1 1.806(3) . ?
