#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/09/7030909.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_7030909
loop_
_publ_author_name
'Wu, Fengshou'
'Tong, Hongbo'
'Li, Zaoying'
'Lei, Wang'
'Liu, Li'
'Wong, Wai-Yeung'
'Wong, Wai-Kwok'
'Zhu, Xunjin'
_publ_section_title
;
 A white phosphorescent coordination polymer with Cu2I2 alternating units
 linked by benzo-18-crown-6.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12463
_journal_page_last               12466
_journal_paper_doi               10.1039/c4dt01070a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C32 H48 Cu2 I4 K2 O12'
_chemical_formula_weight         1337.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                92.459(5)
_cell_angle_beta                 93.353(6)
_cell_angle_gamma                109.055(5)
_cell_formula_units_Z            1
_cell_length_a                   9.382(5)
_cell_length_b                   9.764(4)
_cell_length_c                   12.821(5)
_cell_measurement_reflns_used    2409
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1105.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ω-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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0262
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  0.3707
_exptl_absorpt_correction_T_min  0.3354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0302
_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)+(0.0186P)²+1.7778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                3288
_reflns_number_total             3895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01070a2.cif
_cod_data_source_block           C1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7030907--7030910.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030909
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
O1 O 0.4742(3) 0.5351(3) 0.3270(2) 0.0434(6) Uani 1 1 d
O2 O 0.7174(3) 0.4877(3) 0.27342(19) 0.0396(6) Uani 1 1 d
O3 O 0.8361(3) 0.5641(3) 0.0822(2) 0.0426(6) Uani 1 1 d
O4 O 0.6467(3) 0.6469(3) -0.0698(2) 0.0444(6) Uani 1 1 d
O5 O 0.4770(3) 0.8106(3) 0.03094(19) 0.0412(6) Uani 1 1 d
O6 O 0.3411(3) 0.7079(3) 0.21573(19) 0.0414(6) Uani 1 1 d
Cu3 Cu 0.95477(7) 1.00093(7) 0.39421(5) 0.06533(19) Uani 1 1 d
I1 I 0.87298(5) 1.01053(4) 0.20556(3) 0.07399(15) Uani 1 1 d
I2 I 0.99075(4) 1.21700(4) 0.52804(2) 0.06276(13) Uani 1 1 d
K1 K 0.59439(10) 0.64512(11) 0.14853(7) 0.0489(2) Uani 1 1 d
C1 C 0.4897(4) 0.4059(4) 0.3549(3) 0.0385(9) Uani 1 1 d
C2 C 0.3844(6) 0.3014(5) 0.4045(4) 0.0539(11) Uani 1 1 d
H2A H 0.308(5) 0.314(5) 0.419(3) 0.048(14) Uiso 1 1 d
C3 C 0.4089(6) 0.1732(5) 0.4268(4) 0.0608(13) Uani 1 1 d
H3A H 0.338(5) 0.110(5) 0.453(3) 0.054(13) Uiso 1 1 d
C4 C 0.5377(6) 0.1504(5) 0.4018(3) 0.0572(12) Uani 1 1 d
H4A H 0.556(5) 0.063(5) 0.418(4) 0.066(14) Uiso 1 1 d
C5 C 0.6464(5) 0.2539(4) 0.3523(3) 0.0463(10) Uani 1 1 d
H5A H 0.738(5) 0.240(4) 0.337(3) 0.044(11) Uiso 1 1 d
C6 C 0.6217(4) 0.3811(4) 0.3274(3) 0.0377(8) Uani 1 1 d
C7 C 0.8570(4) 0.4706(5) 0.2473(3) 0.0422(9) Uani 1 1 d
H7A H 0.838(4) 0.375(5) 0.212(3) 0.047(11) Uiso 1 1 d
H7B H 0.924(4) 0.481(4) 0.308(3) 0.041(10) Uiso 1 1 d
C8 C 0.9290(5) 0.5880(5) 0.1773(3) 0.0450(10) Uani 1 1 d
H8A H 0.945(4) 0.682(4) 0.207(3) 0.042(11) Uiso 1 1 d
H8B H 1.026(5) 0.584(4) 0.165(3) 0.048(11) Uiso 1 1 d
C9 C 0.8974(5) 0.6654(5) 0.0063(3) 0.0473(10) Uani 1 1 d
H9A H 0.993(5) 0.651(4) -0.011(3) 0.054(12) Uiso 1 1 d
H9B H 0.915(5) 0.758(5) 0.031(3) 0.055(13) Uiso 1 1 d
C10 C 0.7889(5) 0.6294(5) -0.0887(3) 0.0474(10) Uani 1 1 d
H10A H 0.830(5) 0.682(5) -0.145(3) 0.055(13) Uiso 1 1 d
H10B H 0.767(5) 0.527(5) -0.113(3) 0.050(11) Uiso 1 1 d
C11 C 0.6357(5) 0.7830(5) -0.0999(4) 0.0454(10) Uani 1 1 d
H11A H 0.651(4) 0.790(4) -0.171(3) 0.044(11) Uiso 1 1 d
H11B H 0.708(4) 0.859(4) -0.067(3) 0.038(11) Uiso 1 1 d
C12 C 0.4838(5) 0.7887(5) -0.0784(3) 0.0441(9) Uani 1 1 d
H12A H 0.459(4) 0.865(4) -0.116(3) 0.033(9) Uiso 1 1 d
H12B H 0.406(4) 0.702(4) -0.104(3) 0.032(9) Uiso 1 1 d
C13 C 0.3351(5) 0.8199(5) 0.0578(3) 0.0442(9) Uani 1 1 d
H13A H 0.253(5) 0.726(5) 0.035(3) 0.049(11) Uiso 1 1 d
H13B H 0.319(4) 0.903(4) 0.025(3) 0.041(10) Uiso 1 1 d
C14 C 0.3392(6) 0.8396(5) 0.1737(4) 0.0478(10) Uani 1 1 d
H14A H 0.430(5) 0.916(4) 0.201(3) 0.043(11) Uiso 1 1 d
H14B H 0.255(5) 0.857(5) 0.196(3) 0.062(14) Uiso 1 1 d
C15 C 0.3623(6) 0.7179(5) 0.3273(3) 0.0487(10) Uani 1 1 d
H15A H 0.288(5) 0.750(4) 0.355(3) 0.046(11) Uiso 1 1 d
H15B H 0.461(5) 0.791(4) 0.349(3) 0.046(11) Uiso 1 1 d
C16 C 0.3489(5) 0.5723(5) 0.3628(3) 0.0464(10) Uani 1 1 d
H16A H 0.349(4) 0.570(4) 0.436(3) 0.045(11) Uiso 1 1 d
H16B H 0.256(5) 0.500(4) 0.337(3) 0.042(11) Uiso 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'
K K 0.2009 0.2494 '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'
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
C1 O1 C16 118.0(3) . .
C1 O1 K1 117.7(2) . .
C16 O1 K1 118.9(2) . .
C6 O2 C7 117.8(3) . .
C6 O2 K1 118.2(2) . .
C7 O2 K1 118.2(2) . .
C8 O3 C9 113.6(3) . .
C8 O3 K1 100.8(2) . .
C9 O3 K1 103.4(2) . .
C11 O4 C10 113.4(3) . .
C11 O4 K1 104.0(2) . .
C10 O4 K1 112.2(2) . .
C11 O4 K1 121.7(2) . 2_665
C10 O4 K1 105.2(2) . 2_665
K1 O4 K1 99.43(8) . 2_665
C12 O5 C13 112.9(3) . .
C12 O5 K1 114.5(2) . .
C13 O5 K1 116.5(2) . .
C14 O6 C15 113.2(3) . .
C14 O6 K1 108.4(2) . .
C15 O6 K1 104.5(2) . .
I1 Cu3 I2 124.54(3) . 2_776
I1 Cu3 I2 121.20(3) . .
I2 Cu3 I2 114.26(4) 2_776 .
I1 Cu3 Cu3 178.16(4) . 2_776
I2 Cu3 Cu3 57.30(3) 2_776 2_776
I2 Cu3 Cu3 56.96(3) . 2_776
Cu3 I1 K1 101.59(3) . .
Cu3 I2 Cu3 65.74(4) 2_776 .
O5 K1 O1 122.28(8) . .
O5 K1 O2 177.58(9) . .
O1 K1 O2 57.01(8) . .
O5 K1 O3 120.44(8) . .
O1 K1 O3 117.15(8) . .
O2 K1 O3 60.50(8) . .
O5 K1 O6 61.59(8) . .
O1 K1 O6 60.69(7) . .
O2 K1 O6 117.61(8) . .
O3 K1 O6 176.39(8) . .
O5 K1 O4 63.01(8) . .
O1 K1 O4 157.03(9) . .
O2 K1 O4 118.65(8) . .
O3 K1 O4 61.00(8) . .
O6 K1 O4 119.65(8) . .
O5 K1 O4 95.54(8) . 2_665
O1 K1 O4 76.69(8) . 2_665
O2 K1 O4 86.55(8) . 2_665
O3 K1 O4 94.02(8) . 2_665
O6 K1 O4 82.69(8) . 2_665
O4 K1 O4 80.57(8) . 2_665
O5 K1 C8 136.04(10) . .
O1 K1 C8 99.61(10) . .
O2 K1 C8 43.92(9) . .
O3 K1 C8 24.50(9) . .
O6 K1 C8 155.90(10) . .
O4 K1 C8 84.02(9) . .
O4 K1 C8 107.45(10) 2_665 .
O5 K1 C9 97.59(10) . .
O1 K1 C9 140.01(10) . .
O2 K1 C9 83.03(10) . .
O3 K1 C9 23.90(9) . .
O6 K1 C9 158.83(10) . .
O4 K1 C9 44.58(9) . .
O4 K1 C9 104.53(10) 2_665 .
C8 K1 C9 41.08(11) . .
O5 K1 C15 81.74(10) . .
O1 K1 C15 42.62(9) . .
O2 K1 C15 96.98(10) . .
O3 K1 C15 156.11(10) . .
O6 K1 C15 23.55(9) . .
O4 K1 C15 142.88(10) . .
O4 K1 C15 92.30(10) 2_665 .
C8 K1 C15 132.37(11) . .
C9 K1 C15 163.13(12) . .
O5 K1 C11 42.51(9) . .
O1 K1 C11 162.49(10) . .
O2 K1 C11 138.63(9) . .
O3 K1 C11 78.19(9) . .
O6 K1 C11 103.51(9) . .
O4 K1 C11 23.39(9) . .
O4 K1 C11 94.64(9) 2_665 .
C8 K1 C11 97.50(11) . .
C9 K1 C11 56.59(11) . .
C15 K1 C11 124.21(11) . .
O5 K1 C14 41.97(9) . .
O1 K1 C14 81.42(9) . .
O2 K1 C14 136.68(9) . .
O3 K1 C14 160.59(10) . .
O6 K1 C14 22.46(9) . .
O4 K1 C14 104.35(9) . .
O4 K1 C14 95.94(10) 2_665 .
C8 K1 C14 156.24(12) . .
C9 K1 C14 136.71(11) . .
C15 K1 C14 39.78(10) . .
C11 K1 C14 84.43(10) . .
O1 C1 C2 124.7(4) . .
O1 C1 C6 115.9(3) . .
C2 C1 C6 119.3(4) . .
C1 C2 C3 120.3(5) . .
C1 C2 H2A 120(3) . .
C3 C2 H2A 120(3) . .
C4 C3 C2 120.3(5) . .
C4 C3 H3A 123(3) . .
C2 C3 H3A 117(3) . .
C3 C4 C5 120.7(4) . .
C3 C4 H4A 121(3) . .
C5 C4 H4A 119(3) . .
C6 C5 C4 119.5(4) . .
C6 C5 H5A 119(2) . .
C4 C5 H5A 121(2) . .
O2 C6 C5 124.6(4) . .
O2 C6 C1 115.6(3) . .
C5 C6 C1 119.8(4) . .
O2 C7 C8 107.2(3) . .
O2 C7 H7A 110(2) . .
C8 C7 H7A 111(2) . .
O2 C7 H7B 111(2) . .
C8 C7 H7B 108(2) . .
H7A C7 H7B 109(3) . .
O3 C8 C7 108.4(3) . .
O3 C8 K1 54.75(18) . .
C7 C8 K1 87.6(2) . .
O3 C8 H8A 110(2) . .
C7 C8 H8A 113(2) . .
K1 C8 H8A 74(2) . .
O3 C8 H8B 111(2) . .
C7 C8 H8B 108(2) . .
K1 C8 H8B 163(2) . .
H8A C8 H8B 106(3) . .
O3 C9 C10 108.3(3) . .
O3 C9 K1 52.66(18) . .
C10 C9 K1 86.9(2) . .
O3 C9 H9A 106(2) . .
C10 C9 H9A 110(2) . .
K1 C9 H9A 157(2) . .
O3 C9 H9B 112(3) . .
C10 C9 H9B 110(3) . .
K1 C9 H9B 76(3) . .
H9A C9 H9B 110(4) . .
O4 C10 C9 113.1(3) . .
O4 C10 H10A 111(3) . .
C9 C10 H10A 112(3) . .
O4 C10 H10B 107(2) . .
C9 C10 H10B 110(2) . .
H10A C10 H10B 105(3) . .
O4 C11 C12 108.9(3) . .
O4 C11 K1 52.64(18) . .
C12 C11 K1 78.7(2) . .
O4 C11 H11A 108(2) . .
C12 C11 H11A 111(2) . .
K1 C11 H11A 161(2) . .
O4 C11 H11B 112(2) . .
C12 C11 H11B 111(2) . .
K1 C11 H11B 85(2) . .
H11A C11 H11B 105(3) . .
O5 C12 C11 109.5(3) . .
O5 C12 K1 44.06(16) . .
C11 C12 K1 76.9(2) . .
O5 C12 H12A 110(2) . .
C11 C12 H12A 112(2) . .
K1 C12 H12A 153(2) . .
O5 C12 H12B 110(2) . .
C11 C12 H12B 112(2) . .
K1 C12 H12B 96(2) . .
H12A C12 H12B 104(3) . .
O5 C13 C14 108.4(3) . .
O5 C13 H13A 109(2) . .
C14 C13 H13A 108(2) . .
O5 C13 H13B 109(2) . .
C14 C13 H13B 110(2) . .
H13A C13 H13B 112(3) . .
O6 C14 C13 107.7(3) . .
O6 C14 K1 49.12(18) . .
C13 C14 K1 79.4(2) . .
O6 C14 H14A 108(2) . .
C13 C14 H14A 111(2) . .
K1 C14 H14A 82(2) . .
O6 C14 H14B 107(3) . .
C13 C14 H14B 113(3) . .
K1 C14 H14B 156(3) . .
H14A C14 H14B 111(4) . .
O6 C15 C16 108.6(3) . .
O6 C15 K1 51.94(18) . .
C16 C15 K1 84.7(2) . .
O6 C15 H15A 109(2) . .
C16 C15 H15A 110(2) . .
K1 C15 H15A 160(2) . .
O6 C15 H15B 109(2) . .
C16 C15 H15B 113(2) . .
K1 C15 H15B 77(2) . .
H15A C15 H15B 107(3) . .
O1 C16 C15 107.4(3) . .
O1 C16 H16A 110(2) . .
C15 C16 H16A 112(2) . .
O1 C16 H16B 110(2) . .
C15 C16 H16B 113(2) . .
H16A C16 H16B 105(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.377(4) .
O1 C16 1.432(5) .
O1 K1 2.717(3) .
O2 C6 1.375(4) .
O2 C7 1.430(4) .
O2 K1 2.722(3) .
O3 C8 1.421(5) .
O3 C9 1.426(5) .
O3 K1 2.798(3) .
O4 C11 1.433(5) .
O4 C10 1.432(5) .
O4 K1 2.871(3) .
O4 K1 3.088(3) 2_665
O5 C12 1.418(5) .
O5 C13 1.424(5) .
O5 K1 2.697(3) .
O6 C14 1.421(5) .
O6 C15 1.427(5) .
O6 K1 2.812(3) .
Cu3 I1 2.5093(11) .
Cu3 I2 2.5720(11) 2_776
Cu3 I2 2.5818(10) .
Cu3 Cu3 2.7972(16) 2_776
I1 K1 3.6823(16) .
I2 Cu3 2.5720(11) 2_776
K1 O4 3.088(3) 2_665
K1 C8 3.366(5) .
K1 C9 3.423(5) .
K1 C15 3.457(4) .
K1 C11 3.504(5) .
K1 C14 3.529(5) .
C1 C2 1.375(6) .
C1 C6 1.399(5) .
C2 C3 1.383(7) .
C2 H2A 0.80(4) .
C3 C4 1.352(7) .
C3 H3A 0.85(4) .
C4 C5 1.387(6) .
C4 H4A 0.95(5) .
C5 C6 1.382(5) .
C5 H5A 0.94(4) .
C7 C8 1.493(6) .
C7 H7A 0.98(4) .
C7 H7B 0.95(4) .
C8 H8A 0.94(4) .
C8 H8B 0.94(4) .
C9 C10 1.493(6) .
C9 H9A 0.99(4) .
C9 H9B 0.90(4) .
C10 H10A 0.93(4) .
C10 H10B 0.99(4) .
C11 C12 1.485(6) .
C11 H11A 0.93(4) .
C11 H11B 0.89(4) .
C12 H12A 0.99(4) .
C12 H12B 0.95(4) .
C13 C14 1.487(6) .
C13 H13A 1.00(4) .
C13 H13B 0.98(4) .
C14 H14A 0.96(4) .
C14 H14B 0.92(5) .
C15 C16 1.479(6) .
C15 H15A 0.93(4) .
C15 H15B 0.98(4) .
C16 H16A 0.94(4) .
C16 H16B 0.95(4) .
