#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215025.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_7215025
loop_
_publ_author_name
'Park, In-Hyeok'
'Kim, Hyun Jee'
'Lee, Shim Sung'
_publ_section_title
;
 Anion-dependent coordinative networking of macrocycle with copper(i)
 halides
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4589
_journal_paper_doi               10.1039/c2ce25111f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C27 H26 Cl2 Cu N O2 S2'
_chemical_formula_sum            'C27 H26 Cl2 Cu N O2 S2'
_chemical_formula_weight         595.05
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.458(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6776(6)
_cell_length_b                   18.6014(10)
_cell_length_c                   13.2518(7)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.31
_cell_volume                     2730.5(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1350
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49050
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.7587
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0395
_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)+(0.0689P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                5465
_reflns_number_total             6597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25111f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2730.5(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7215025
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
Cu1 Cu 0.306675(18) 0.085680(13) 0.754742(17) 0.01742(9) Uani 1 1 d .
Cl1 Cl 0.30917(4) 0.05906(3) 0.92225(4) 0.03212(15) Uani 1 1 d .
Cl2 Cl 0.30832(5) 0.02359(3) 0.60865(4) 0.03335(15) Uani 1 1 d .
S1 S 0.51628(4) 0.10228(3) 0.79508(4) 0.01779(12) Uani 1 1 d .
S2 S 1.09422(4) 0.09165(3) 0.70917(4) 0.01844(12) Uani 1 1 d .
O1 O 0.90273(13) 0.21222(8) 0.60523(12) 0.0326(4) Uani 1 1 d .
O2 O 0.69969(13) 0.23377(8) 0.85552(13) 0.0315(4) Uani 1 1 d .
C1 C 0.85968(19) 0.26741(12) 0.65925(18) 0.0304(5) Uani 1 1 d .
H1A H 0.8037 0.3000 0.6076 0.036 Uiso 1 1 calc R
H1B H 0.9278 0.2961 0.7052 0.036 Uiso 1 1 calc R
C2 C 0.79525(19) 0.22851(12) 0.72520(19) 0.0315(5) Uani 1 1 d .
H2A H 0.8519 0.1944 0.7732 0.038 Uiso 1 1 calc R
H2B H 0.7278 0.2003 0.6775 0.038 Uiso 1 1 calc R
C3 C 0.7461(2) 0.27889(12) 0.79085(18) 0.0308(5) Uani 1 1 d .
H3A H 0.8109 0.3103 0.8355 0.037 Uiso 1 1 calc R
H3B H 0.6814 0.3095 0.7443 0.037 Uiso 1 1 calc R
C4 C 0.62409(17) 0.26222(11) 0.90521(16) 0.0253(4) Uani 1 1 d .
C5 C 0.60890(19) 0.33509(12) 0.91834(18) 0.0324(5) Uani 1 1 d .
H5A H 0.6520 0.3695 0.8915 0.039 Uiso 1 1 calc R
C6 C 0.5291(2) 0.35720(13) 0.97165(18) 0.0360(5) Uani 1 1 d .
H6A H 0.5182 0.4071 0.9812 0.043 Uiso 1 1 calc R
C7 C 0.4659(2) 0.30749(14) 1.01057(19) 0.0379(6) Uani 1 1 d .
H7A H 0.4113 0.3230 1.0462 0.045 Uiso 1 1 calc R
C8 C 0.48267(18) 0.23491(13) 0.99719(17) 0.0306(5) Uani 1 1 d .
H8A H 0.4395 0.2007 1.0243 0.037 Uiso 1 1 calc R
C9 C 0.56134(17) 0.21120(11) 0.94498(15) 0.0234(4) Uani 1 1 d .
C10 C 0.58299(17) 0.13284(11) 0.93256(15) 0.0236(4) Uani 1 1 d .
H10A H 0.5482 0.1047 0.9792 0.028 Uiso 1 1 calc R
H10B H 0.6710 0.1237 0.9557 0.028 Uiso 1 1 calc R
C11 C 0.58095(16) 0.01263(10) 0.80801(16) 0.0201(4) Uani 1 1 d .
H11A H 0.5907 -0.0060 0.8802 0.024 Uiso 1 1 calc R
H11B H 0.5249 -0.0198 0.7561 0.024 Uiso 1 1 calc R
C12 C 0.70170(16) 0.01213(10) 0.78933(15) 0.0179(4) Uani 1 1 d .
C13 C 0.70707(17) 0.00783(11) 0.68601(16) 0.0219(4) Uani 1 1 d .
H13A H 0.6343 0.0078 0.6277 0.026 Uiso 1 1 calc R
C14 C 0.81729(17) 0.00359(11) 0.66682(16) 0.0226(4) Uani 1 1 d .
H14A H 0.8190 0.0002 0.5958 0.027 Uiso 1 1 calc R
C15 C 0.92452(16) 0.00433(10) 0.75052(15) 0.0195(4) Uani 1 1 d .
C16 C 0.91914(16) 0.00964(11) 0.85343(15) 0.0231(4) Uani 1 1 d .
H16A H 0.9920 0.0110 0.9115 0.028 Uiso 1 1 calc R
C17 C 0.80910(17) 0.01293(11) 0.87303(15) 0.0217(4) Uani 1 1 d .
H17A H 0.8075 0.0157 0.9441 0.026 Uiso 1 1 calc R
C18 C 1.04467(16) 0.00145(11) 0.73108(16) 0.0217(4) Uani 1 1 d .
H18A H 1.0378 -0.0289 0.6680 0.026 Uiso 1 1 calc R
H18B H 1.1054 -0.0207 0.7932 0.026 Uiso 1 1 calc R
C19 C 1.02582(18) 0.09831(11) 0.56495(16) 0.0235(4) Uani 1 1 d .
H19A H 1.0633 0.0625 0.5299 0.028 Uiso 1 1 calc R
H19B H 0.9385 0.0874 0.5454 0.028 Uiso 1 1 calc R
C20 C 1.04245(16) 0.17224(11) 0.52629(15) 0.0230(4) Uani 1 1 d .
C21 C 1.12004(18) 0.18485(13) 0.46766(16) 0.0295(5) Uani 1 1 d .
H21A H 1.1629 0.1458 0.4505 0.035 Uiso 1 1 calc R
C22 C 1.1360(2) 0.25322(14) 0.43386(18) 0.0361(5) Uani 1 1 d .
H22A H 1.1889 0.2611 0.3933 0.043 Uiso 1 1 calc R
C23 C 1.0744(2) 0.30990(14) 0.45959(19) 0.0374(5) Uani 1 1 d .
H23A H 1.0860 0.3571 0.4371 0.045 Uiso 1 1 calc R
C24 C 0.99564(19) 0.29932(13) 0.51782(18) 0.0328(5) Uani 1 1 d .
H24A H 0.9536 0.3388 0.5351 0.039 Uiso 1 1 calc R
C25 C 0.97927(17) 0.23019(12) 0.55036(16) 0.0254(4) Uani 1 1 d .
N1 N 0.29745(14) 0.20188(10) 0.72607(14) 0.0274(4) Uani 1 1 d .
C26 C 0.30001(18) 0.26228(12) 0.71571(17) 0.0288(5) Uani 1 1 d .
C27 C 0.3039(3) 0.34005(13) 0.7029(2) 0.0554(8) 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'
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'
Cu Cu 0.3201 1.2651 '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'
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_3
N1 Cu1 Cl2 111.64(5) .
N1 Cu1 Cl1 111.73(5) .
Cl2 Cu1 Cl1 136.62(2) .
N1 Cu1 S1 84.29(4) .
Cl2 Cu1 S1 88.355(19) .
Cl1 Cu1 S1 96.678(18) .
N1 Cu1 S2 85.37(4) 1_455
Cl2 Cu1 S2 95.633(19) 1_455
Cl1 Cu1 S2 86.985(18) 1_455
S1 Cu1 S2 169.66(2) 1_455
C11 S1 C10 99.09(9) .
C11 S1 Cu1 105.80(6) .
C10 S1 Cu1 110.55(7) .
C19 S2 C18 99.96(9) .
C19 S2 Cu1 110.27(7) 1_655
C18 S2 Cu1 106.01(6) 1_655
C25 O1 C1 119.05(17) .
C4 O2 C3 119.34(17) .
O1 C1 C2 105.35(17) .
C1 C2 C3 112.75(18) .
O2 C3 C2 105.52(17) .
O2 C4 C5 124.64(19) .
O2 C4 C9 114.50(18) .
C5 C4 C9 120.86(19) .
C4 C5 C6 118.9(2) .
C7 C6 C5 120.8(2) .
C6 C7 C8 119.4(2) .
C7 C8 C9 121.2(2) .
C8 C9 C4 118.8(2) .
C8 C9 C10 121.77(19) .
C4 C9 C10 119.45(18) .
C9 C10 S1 112.22(13) .
C12 C11 S1 111.90(13) .
C17 C12 C13 118.44(17) .
C17 C12 C11 121.67(17) .
C13 C12 C11 119.84(17) .
C14 C13 C12 121.02(18) .
C15 C14 C13 120.48(18) .
C14 C15 C16 118.46(17) .
C14 C15 C18 121.18(17) .
C16 C15 C18 120.34(17) .
C15 C16 C17 121.23(17) .
C12 C17 C16 120.36(18) .
C15 C18 S2 110.70(13) .
C20 C19 S2 110.99(14) .
C21 C20 C25 118.84(19) .
C21 C20 C19 121.59(19) .
C25 C20 C19 119.57(18) .
C22 C21 C20 121.1(2) .
C23 C22 C21 119.3(2) .
C22 C23 C24 121.2(2) .
C25 C24 C23 119.0(2) .
O1 C25 C24 124.9(2) .
O1 C25 C20 114.56(18) .
C24 C25 C20 120.56(19) .
C26 N1 Cu1 175.58(17) .
N1 C26 C27 179.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.1914(18) .
Cu1 Cl2 2.2596(5) .
Cu1 Cl1 2.2655(5) .
Cu1 S1 2.3545(5) .
Cu1 S2 2.3630(5) 1_455
S1 C11 1.8163(19) .
S1 C10 1.8305(19) .
S2 C19 1.827(2) .
S2 C18 1.828(2) .
S2 Cu1 2.3629(5) 1_655
O1 C25 1.360(2) .
O1 C1 1.431(3) .
O2 C4 1.364(2) .
O2 C3 1.424(2) .
C1 C2 1.507(3) .
C2 C3 1.510(3) .
C4 C5 1.385(3) .
C4 C9 1.400(3) .
C5 C6 1.398(3) .
C6 C7 1.381(3) .
C7 C8 1.384(3) .
C8 C9 1.385(3) .
C9 C10 1.497(3) .
C11 C12 1.507(2) .
C12 C17 1.387(3) .
C12 C13 1.393(3) .
C13 C14 1.391(3) .
C14 C15 1.385(3) .
C15 C16 1.388(3) .
C15 C18 1.505(2) .
C16 C17 1.391(3) .
C19 C20 1.501(3) .
C20 C21 1.388(3) .
C20 C25 1.399(3) .
C21 C22 1.380(3) .
C22 C23 1.379(3) .
C23 C24 1.389(3) .
C24 C25 1.389(3) .
N1 C26 1.133(3) .
C26 C27 1.459(3) .
