#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:18:14 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/05/4350580.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_4350580
loop_
_publ_author_name
'Ravikumar, I.'
'Suresh, E.'
'Ghosh, Pradyut'
_publ_section_title
;
 A perfect linear Cu-NNN-Cu unit inside the cryptand cavity and
 perchlorate entrapment within the channel formed by the cascade complex.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10046
_journal_page_last               10048
_journal_paper_doi               10.1021/ic061450g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C12 H18 Cl Cu0.67 N3.67 O4'
_chemical_formula_weight         355.44
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.7683(4)
_cell_length_b                   9.7683(4)
_cell_length_c                   25.864(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2137.3(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'ORTEP, MERCURY, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12132
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'Pale Green'
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0654
_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)+(0.0454P)²+9.2926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                1600
_reflns_number_total             1741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061450gsi20060802_073011.cif
_cod_data_source_block           34rkm
_cod_depositor_comments
;
The following automatic conversions were performed:

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

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+9.2926P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+9.2926P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4350580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -y, 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_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.3333 0.6667 0.13038(3) 0.0225(2) Uani 1 d S
C1 C 0.2120(5) 0.5069(5) 0.03374(16) 0.0345(9) Uani 1 d .
H1A H 0.2538 0.4354 0.0357 0.041 Uiso 1 calc R
H1B H 0.1846 0.5119 -0.0020 0.041 Uiso 1 calc R
C2 C 0.0668(6) 0.4462(6) 0.06726(18) 0.0486(14) Uani 1 d .
H2A H 0.0176 0.5103 0.0622 0.058 Uiso 1 calc R
H2B H -0.0090 0.3380 0.0579 0.058 Uiso 1 calc R
C3 C 0.1087(8) 0.3066(6) 0.1392(2) 0.0644(19) Uani 1 d .
H3A H 0.1909 0.2965 0.1216 0.077 Uiso 1 calc R
H3B H 0.0076 0.2168 0.1296 0.077 Uiso 1 calc R
C4 C 0.1309(8) 0.3042(5) 0.1968(2) 0.062(2) Uani 1 d .
C5 C 0.2622(11) 0.3054(7) 0.2163(2) 0.076(2) Uani 1 d .
H5 H 0.3368 0.3058 0.1939 0.091 Uiso 1 calc R
C6 C 0.0219(7) 0.3061(7) 0.2304(2) 0.080(3) Uani 1 d .
H6 H -0.0660 0.3078 0.2175 0.096 Uiso 1 calc R
N1 N 0.3333 0.6667 0.0516(2) 0.0276(12) Uani 1 d S
N2 N 0.1142(5) 0.4536(5) 0.12213(16) 0.0425(10) Uani 1 d .
N3 N 0.3333 0.6667 0.2049(2) 0.0342(13) Uani 1 d S
N4 N 0.3333 0.6667 0.2500 0.0199(14) Uani 1 d S
Cl1 Cl 0.6667 0.3333 0.12984(7) 0.0298(4) Uani 1 d S
O1 O 0.6667 0.3333 0.1840(4) 0.032(2) Uani 0.50 d SP
O2 O 0.5119(8) 0.2918(8) 0.1083(2) 0.0287(14) Uani 0.50 d P
O3 O 0.6667 0.3333 0.0768(7) 0.085(5) Uani 0.50 d SP
O4 O 0.5169(11) 0.3091(12) 0.1433(5) 0.087(4) Uani 0.50 d P
Cl2 Cl 0.0000 0.0000 0.0000 0.0654(10) Uani 1 d S
O6 O 0.1502(9) 0.1189(10) 0.0278(4) 0.062(2) Uani 0.50 d P
O5 O 0.0000 0.0000 0.0472(7) 0.129(10) Uani 0.50 d SP
H2C H 0.055(8) 0.468(8) 0.140(2) 0.06(2) Uiso 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'
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'
O O 0.0106 0.0060 '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'
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
N3 Cu1 N1 180.0 . .
N3 Cu1 N2 95.77(11) . 3_565
N1 Cu1 N2 84.23(11) . 3_565
N3 Cu1 N2 95.77(11) . .
N1 Cu1 N2 84.23(11) . .
N2 Cu1 N2 119.00(4) 3_565 .
N3 Cu1 N2 95.77(11) . 2_665
N1 Cu1 N2 84.23(11) . 2_665
N2 Cu1 N2 119.00(4) 3_565 2_665
N2 Cu1 N2 119.00(4) . 2_665
N1 C1 C2 109.5(4) . .
N1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
N2 C2 C1 108.8(4) . .
N2 C2 H2A 109.9 . .
C1 C2 H2A 109.9 . .
N2 C2 H2B 109.9 . .
C1 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
N2 C3 C4 112.0(5) . .
N2 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N2 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C5 C4 C6 119.4(5) . .
C5 C4 C3 120.4(7) . .
C6 C4 C3 120.2(6) . .
C4 C5 C6 120.4(7) . 6
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 6 .
C4 C6 C5 120.2(7) . 6
C4 C6 H6 119.9 . .
C5 C6 H6 119.9 6 .
C1 N1 C1 110.8(3) 3_565 .
C1 N1 C1 110.8(3) 3_565 2_665
C1 N1 C1 110.8(3) . 2_665
C1 N1 Cu1 108.1(3) 3_565 .
C1 N1 Cu1 108.1(3) . .
C1 N1 Cu1 108.1(3) 2_665 .
C3 N2 C2 112.3(4) . .
C3 N2 Cu1 116.9(4) . .
C2 N2 Cu1 106.3(3) . .
C3 N2 H2C 109(5) . .
C2 N2 H2C 109(5) . .
Cu1 N2 H2C 103(5) . .
N4 N3 Cu1 180.0 . .
N3 N4 N3 180.0 4_665 .
O3 Cl1 O1 180.000(1) . .
O3 Cl1 O4 104.4(6) . 2_655
O1 Cl1 O4 75.6(6) . 2_655
O3 Cl1 O4 104.4(6) . 3_665
O1 Cl1 O4 75.6(6) . 3_665
O4 Cl1 O4 114.0(5) 2_655 3_665
O3 Cl1 O4 104.4(6) . .
O1 Cl1 O4 75.6(6) . .
O4 Cl1 O4 114.0(4) 2_655 .
O4 Cl1 O4 114.0(5) 3_665 .
O3 Cl1 O2 67.7(2) . 2_655
O1 Cl1 O2 112.3(2) . 2_655
O4 Cl1 O2 37.2(5) 2_655 2_655
O4 Cl1 O2 117.0(5) 3_665 2_655
O4 Cl1 O2 128.7(6) . 2_655
O3 Cl1 O2 67.7(2) . 3_665
O1 Cl1 O2 112.3(2) . 3_665
O4 Cl1 O2 128.7(6) 2_655 3_665
O4 Cl1 O2 37.2(5) 3_665 3_665
O4 Cl1 O2 117.0(5) . 3_665
O2 Cl1 O2 106.5(3) 2_655 3_665
O3 Cl1 O2 67.7(2) . .
O1 Cl1 O2 112.3(2) . .
O4 Cl1 O2 117.0(5) 2_655 .
O4 Cl1 O2 128.7(6) 3_665 .
O4 Cl1 O2 37.2(5) . .
O2 Cl1 O2 106.5(3) 2_655 .
O2 Cl1 O2 106.5(3) 3_665 .
Cl1 O1 O4 52.3(5) . 2_655
Cl1 O1 O4 52.3(4) . 3_665
O4 O1 O4 86.5(7) 2_655 3_665
Cl1 O1 O4 52.3(5) . .
O4 O1 O4 86.5(7) 2_655 .
O4 O1 O4 86.5(7) 3_665 .
O4 O2 Cl1 67.8(8) . .
O4 O2 O3 120.3(11) . .
Cl1 O2 O3 53.3(6) . .
Cl1 O3 O2 59.0(6) . 2_655
Cl1 O3 O2 59.0(6) . 3_665
O2 O3 O2 95.9(7) 2_655 3_665
Cl1 O3 O2 59.0(6) . .
O2 O3 O2 95.9(7) 2_655 .
O2 O3 O2 95.9(7) 3_665 .
O2 O4 Cl1 75.0(8) . .
O2 O4 O1 126.3(10) . .
Cl1 O4 O1 52.1(5) . .
O5 Cl2 O5 180.0 7 .
O5 Cl2 O6 118.2(3) 7 .
O5 Cl2 O6 61.8(3) . .
O5 Cl2 O6 61.8(3) 7 7
O5 Cl2 O6 118.2(3) . 7
O6 Cl2 O6 180.000(1) . 7
O5 Cl2 O6 61.8(3) 7 9
O5 Cl2 O6 118.2(3) . 9
O6 Cl2 O6 80.5(4) . 9
O6 Cl2 O6 99.5(4) 7 9
O5 Cl2 O6 118.2(3) 7 2
O5 Cl2 O6 61.8(3) . 2
O6 Cl2 O6 99.5(4) . 2
O6 Cl2 O6 80.5(4) 7 2
O6 Cl2 O6 80.5(4) 9 2
O5 Cl2 O6 118.2(3) 7 3
O5 Cl2 O6 61.8(3) . 3
O6 Cl2 O6 99.5(4) . 3
O6 Cl2 O6 80.5(4) 7 3
O6 Cl2 O6 180.000(1) 9 3
O6 Cl2 O6 99.5(4) 2 3
O5 Cl2 O6 61.8(3) 7 8
O5 Cl2 O6 118.2(3) . 8
O6 Cl2 O6 80.5(4) . 8
O6 Cl2 O6 99.5(4) 7 8
O6 Cl2 O6 99.5(4) 9 8
O6 Cl2 O6 180.000(1) 2 8
O6 Cl2 O6 80.5(4) 3 8
O5 O6 Cl2 48.7(8) . .
Cl2 O5 O6 69.5(8) . 2
Cl2 O5 O6 69.5(8) . 3
O6 O5 O6 108.4(8) 2 3
Cl2 O5 O6 69.5(8) . .
O6 O5 O6 108.4(8) 2 .
O6 O5 O6 108.4(8) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.927(6) .
Cu1 N1 2.039(6) .
Cu1 N2 2.122(4) 3_565
Cu1 N2 2.122(4) .
Cu1 N2 2.122(4) 2_665
C1 N1 1.484(4) .
C1 C2 1.508(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.483(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.477(7) .
C3 C4 1.508(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.373(10) .
C4 C6 1.382(11) .
C5 C6 1.394(7) 6
C5 H5 0.9300 .
C6 C5 1.394(7) 6
C6 H6 0.9300 .
N1 C1 1.484(4) 3_565
N1 C1 1.484(4) 2_665
N2 H2C 0.80(6) .
N3 N4 1.167(6) .
N4 N3 1.167(6) 4_665
Cl1 O3 1.371(17) .
Cl1 O1 1.400(9) .
Cl1 O4 1.404(9) 2_655
Cl1 O4 1.404(9) 3_665
Cl1 O4 1.404(9) .
Cl1 O2 1.465(6) 2_655
Cl1 O2 1.465(6) 3_665
Cl1 O2 1.465(6) .
O1 O4 1.719(13) 2_655
O1 O4 1.719(13) 3_665
O1 O4 1.719(13) .
O2 O4 0.917(13) .
O2 O3 1.581(11) .
O3 O2 1.581(11) 2_655
O3 O2 1.581(11) 3_665
Cl2 O5 1.220(19) 7
Cl2 O5 1.220(19) .
Cl2 O6 1.521(8) .
Cl2 O6 1.521(8) 7
Cl2 O6 1.521(8) 9
Cl2 O6 1.521(8) 2
Cl2 O6 1.521(8) 3
Cl2 O6 1.521(8) 8
O6 O5 1.431(10) .
O5 O6 1.431(10) 2
O5 O6 1.431(10) 3
