#------------------------------------------------------------------------------
#$Date: 2019-12-26 20:31:39 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/68/1556833.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1556833
loop_
_publ_author_name
'Park, In-Hyeok'
'Kang, Yunji'
'Lee, Eunji'
'Ju, Huiyeong'
'Kim, Seulgi'
'Seo, Sujin'
'Jung, Jong Hwa'
'Lee, Shim Sung'
_publ_section_title
;
 Snapshot and crystallographic observations of kinetic and thermodynamic
 products for NO₂S₂ macrocyclic complexes.
;
_journal_issue                   'Pt 1'
_journal_name_full               IUCrJ
_journal_page_first              45
_journal_page_last               53
_journal_paper_doi               10.1107/S2052252517015081
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C29 H27 Cd Cu I3 N O2 S2'
_chemical_formula_weight         1042.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.8530(10)
_cell_angle_beta                 73.3860(10)
_cell_angle_gamma                81.5460(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9645(2)
_cell_length_b                   14.4098(3)
_cell_length_c                   14.8826(3)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.37
_cell_volume                     1680.04(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28556
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    4.172
_exptl_absorpt_correction_T_max  0.7313
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0142P)²+0.8501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                6072
_reflns_number_total             6602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yc5012.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1556833
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.334817(17) 0.570963(11) 0.417466(11) 0.03154(4) Uani 1 1 d .
I2 I 0.78474(2) 0.720549(13) 0.270645(12) 0.04207(5) Uani 1 1 d .
I3 I 0.50493(2) 0.746988(11) 0.573707(12) 0.03658(5) Uani 1 1 d .
Cd1 Cd 0.58973(2) 0.633019(12) 0.459040(12) 0.03091(5) Uani 1 1 d .
Cu1 Cu 0.71141(3) 0.782628(19) 0.805463(19) 0.02697(6) Uani 1 1 d .
S6 S 0.54119(7) 0.90661(4) 0.73933(4) 0.03141(12) Uani 1 1 d .
S7 S 0.76104(6) 0.77521(4) 0.94931(4) 0.02880(12) Uani 1 1 d .
O1 O 0.60261(16) 0.59508(11) 0.92203(10) 0.0263(3) Uani 1 1 d .
O2 O 0.91204(19) 0.87876(11) 0.63583(12) 0.0358(4) Uani 1 1 d .
N1 N 0.8249(2) 0.68636(12) 0.73864(12) 0.0231(4) Uani 1 1 d .
C1 C 0.7622(3) 0.59806(16) 0.75973(15) 0.0254(5) Uani 1 1 d .
C2 C 0.8381(3) 0.52894(17) 0.71897(17) 0.0338(5) Uani 1 1 d .
H2A H 0.7911 0.4669 0.7364 0.041 Uiso 1 1 calc R
C3 C 0.9835(3) 0.55053(18) 0.65239(18) 0.0383(6) Uani 1 1 d .
H3A H 1.0378 0.5037 0.6232 0.046 Uiso 1 1 calc R
C4 C 1.0484(3) 0.64076(17) 0.62899(17) 0.0341(5) Uani 1 1 d .
H4A H 1.1478 0.6576 0.5828 0.041 Uiso 1 1 calc R
C5 C 0.9670(2) 0.70685(16) 0.67370(15) 0.0263(5) Uani 1 1 d .
C6 C 1.0349(3) 0.80467(16) 0.65316(17) 0.0303(5) Uani 1 1 d .
H6A H 1.0702 0.7998 0.7123 0.036 Uiso 1 1 calc R
H6B H 1.1246 0.8219 0.5927 0.036 Uiso 1 1 calc R
C7 C 0.9287(3) 0.97381(16) 0.63162(16) 0.0323(5) Uani 1 1 d .
C8 C 1.0639(3) 1.00707(18) 0.63336(18) 0.0384(6) Uani 1 1 d .
H8A H 1.1545 0.9637 0.6379 0.046 Uiso 1 1 calc R
C9 C 1.0647(3) 1.10572(19) 0.62833(19) 0.0452(7) Uani 1 1 d .
H9A H 1.1568 1.1301 0.6294 0.054 Uiso 1 1 calc R
C10 C 0.9334(4) 1.16794(19) 0.62183(19) 0.0463(7) Uani 1 1 d .
H10A H 0.9347 1.2349 0.6189 0.056 Uiso 1 1 calc R
C11 C 0.7987(3) 1.13335(17) 0.61950(18) 0.0409(6) Uani 1 1 d .
H11A H 0.7085 1.1772 0.6149 0.049 Uiso 1 1 calc R
C12 C 0.7932(3) 1.03560(16) 0.62383(16) 0.0333(5) Uani 1 1 d .
C13 C 0.6516(3) 0.99696(17) 0.61825(17) 0.0363(5) Uani 1 1 d .
H13A H 0.6839 0.9636 0.5689 0.044 Uiso 1 1 calc R
H13B H 0.5817 1.0558 0.5916 0.044 Uiso 1 1 calc R
C14 C 0.4960(3) 0.98708(18) 0.81265(18) 0.0375(6) Uani 1 1 d .
H14A H 0.5939 1.0101 0.8140 0.045 Uiso 1 1 calc R
H14B H 0.4338 1.0480 0.7800 0.045 Uiso 1 1 calc R
C15 C 0.4060(3) 0.92836(18) 0.91948(19) 0.0362(6) Uani 1 1 d .
C16 C 0.2447(3) 0.9248(2) 0.9386(2) 0.0501(7) Uani 1 1 d .
H16A H 0.1959 0.9578 0.8841 0.060 Uiso 1 1 calc R
C17 C 0.1549(3) 0.8742(3) 1.0355(3) 0.0612(8) Uani 1 1 d .
H17A H 0.0454 0.8718 1.0471 0.073 Uiso 1 1 calc R
C18 C 0.2238(4) 0.8277(3) 1.1145(2) 0.0601(8) Uani 1 1 d .
H18A H 0.1621 0.7935 1.1813 0.072 Uiso 1 1 calc R
C19 C 0.3835(3) 0.8302(2) 1.0976(2) 0.0454(7) Uani 1 1 d .
H19A H 0.4301 0.7980 1.1532 0.055 Uiso 1 1 calc R
C20 C 0.4772(3) 0.87956(18) 0.99993(18) 0.0342(5) Uani 1 1 d .
C21 C 0.6502(3) 0.87679(18) 0.98713(18) 0.0352(5) Uani 1 1 d .
H21A H 0.6691 0.8692 1.0522 0.042 Uiso 1 1 calc R
H21B H 0.6912 0.9431 0.9353 0.042 Uiso 1 1 calc R
C22 C 0.6583(3) 0.66568(17) 1.05339(16) 0.0331(5) Uani 1 1 d .
H22A H 0.6599 0.6671 1.1190 0.040 Uiso 1 1 calc R
H22B H 0.5481 0.6710 1.0507 0.040 Uiso 1 1 calc R
C23 C 0.7287(3) 0.56666(16) 1.04878(16) 0.0294(5) Uani 1 1 d .
C24 C 0.8198(3) 0.50510(19) 1.11388(18) 0.0409(6) Uani 1 1 d .
H24A H 0.8419 0.5275 1.1604 0.049 Uiso 1 1 calc R
C25 C 0.8787(3) 0.4116(2) 1.1117(2) 0.0476(7) Uani 1 1 d .
H25A H 0.9418 0.3706 1.1562 0.057 Uiso 1 1 calc R
C26 C 0.8468(3) 0.37772(18) 1.0458(2) 0.0408(6) Uani 1 1 d .
H26A H 0.8868 0.3131 1.0453 0.049 Uiso 1 1 calc R
C27 C 0.7563(3) 0.43737(17) 0.97987(17) 0.0315(5) Uani 1 1 d .
H27A H 0.7338 0.4140 0.9342 0.038 Uiso 1 1 calc R
C28 C 0.6991(2) 0.53130(16) 0.98137(15) 0.0262(5) Uani 1 1 d .
C29 C 0.6034(3) 0.57983(17) 0.83261(16) 0.0292(5) Uani 1 1 d .
H29A H 0.5257 0.6270 0.7990 0.035 Uiso 1 1 calc R
H29B H 0.5739 0.5094 0.8520 0.035 Uiso 1 1 calc R
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'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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
Cd1 I1 Cd1 87.178(6) 2_666 .
I3 Cd1 I2 116.441(8) . .
I3 Cd1 I1 109.558(7) . 2_666
I2 Cd1 I1 117.538(8) . 2_666
I3 Cd1 I1 114.680(8) . .
I2 Cd1 I1 103.343(7) . .
I1 Cd1 I1 92.822(6) 2_666 .
N1 Cu1 S6 123.10(5) . .
N1 Cu1 S7 120.30(5) . .
S6 Cu1 S7 116.53(2) . .
C14 S6 C13 98.96(11) . .
C14 S6 Cu1 107.13(8) . .
C13 S6 Cu1 107.18(8) . .
C22 S7 C21 98.81(11) . .
C22 S7 Cu1 106.37(8) . .
C21 S7 Cu1 110.22(8) . .
C28 O1 C29 117.10(17) . .
C7 O2 C6 119.26(18) . .
C1 N1 C5 117.79(18) . .
C1 N1 Cu1 120.85(14) . .
C5 N1 Cu1 121.34(14) . .
N1 C1 C2 122.6(2) . .
N1 C1 C29 115.16(19) . .
C2 C1 C29 122.2(2) . .
C1 C2 C3 119.3(2) . .
C4 C3 C2 119.0(2) . .
C3 C4 C5 119.1(2) . .
N1 C5 C4 122.3(2) . .
N1 C5 C6 116.59(18) . .
C4 C5 C6 121.1(2) . .
O2 C6 C5 104.99(18) . .
O2 C7 C8 124.5(2) . .
O2 C7 C12 112.9(2) . .
C8 C7 C12 122.6(2) . .
C7 C8 C9 118.5(2) . .
C10 C9 C8 120.4(3) . .
C9 C10 C11 120.2(2) . .
C10 C11 C12 121.1(2) . .
C11 C12 C7 117.1(2) . .
C11 C12 C13 122.6(2) . .
C7 C12 C13 120.3(2) . .
C12 C13 S6 115.02(16) . .
C15 C14 S6 109.84(16) . .
C16 C15 C20 119.2(2) . .
C16 C15 C14 118.3(2) . .
C20 C15 C14 122.5(2) . .
C17 C16 C15 121.2(3) . .
C18 C17 C16 119.8(3) . .
C17 C18 C19 120.2(3) . .
C18 C19 C20 121.1(3) . .
C15 C20 C19 118.6(2) . .
C15 C20 C21 123.4(2) . .
C19 C20 C21 118.0(2) . .
C20 C21 S7 115.45(16) . .
C23 C22 S7 112.56(15) . .
C24 C23 C28 118.0(2) . .
C24 C23 C22 121.4(2) . .
C28 C23 C22 120.6(2) . .
C25 C24 C23 120.7(2) . .
C26 C25 C24 120.4(2) . .
C25 C26 C27 120.3(2) . .
C28 C27 C26 119.2(2) . .
C27 C28 O1 124.0(2) . .
C27 C28 C23 121.4(2) . .
O1 C28 C23 114.46(19) . .
O1 C29 C1 110.66(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cd1 2.8604(2) 2_666
I1 Cd1 2.8751(2) .
I2 Cd1 2.7314(2) .
I3 Cd1 2.7150(2) .
Cd1 I1 2.8603(2) 2_666
Cu1 N1 2.0207(17) .
Cu1 S6 2.2600(6) .
Cu1 S7 2.2662(6) .
S6 C14 1.829(2) .
S6 C13 1.833(2) .
S7 C22 1.830(2) .
S7 C21 1.837(2) .
O1 C28 1.382(2) .
O1 C29 1.433(3) .
O2 C7 1.374(3) .
O2 C6 1.418(3) .
N1 C1 1.348(3) .
N1 C5 1.348(3) .
C1 C2 1.372(3) .
C1 C29 1.505(3) .
C2 C3 1.381(3) .
C3 C4 1.373(3) .
C4 C5 1.385(3) .
C5 C6 1.498(3) .
C7 C8 1.378(3) .
C7 C12 1.400(3) .
C8 C9 1.394(3) .
C9 C10 1.373(4) .
C10 C11 1.387(4) .
C11 C12 1.391(3) .
C12 C13 1.495(3) .
C14 C15 1.504(3) .
C15 C16 1.395(4) .
C15 C20 1.397(3) .
C16 C17 1.381(4) .
C17 C18 1.365(5) .
C18 C19 1.383(4) .
C19 C20 1.398(3) .
C20 C21 1.503(3) .
C22 C23 1.493(3) .
C23 C24 1.389(3) .
C23 C28 1.396(3) .
C24 C25 1.383(4) .
C25 C26 1.370(4) .
C26 C27 1.386(3) .
C27 C28 1.382(3) .
