#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:30:11 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181613 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/41/7224156.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_7224156
loop_
_publ_author_name
'Song, Yang'
'Fan, Rui-Qing'
'Wang, Xin-Ming'
'Gao, Song'
'Du, Xi'
'Wang, Ping'
'Yang, Yu-Lin'
_publ_section_title
;
 Direct observation of a fast single-crystal-to-single-crystal
 transformation from a CuII-framework to a CuI-chain mediated by ascorbic
 acid
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1878
_journal_paper_doi               10.1039/C6CE00132G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C50 H34 Cu2 N4 O14'
_chemical_formula_weight         1041.91
_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
_audit_update_record
;
2015-12-26 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                91.826(6)
_cell_angle_beta                 95.897(6)
_cell_angle_gamma                103.056(6)
_cell_formula_units_Z            1
_cell_length_a                   7.8383(6)
_cell_length_b                   9.4782(6)
_cell_length_c                   14.9216(13)
_cell_measurement_reflns_used    4961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.15
_cell_volume                     1072.46(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6414
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0504
_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)+(0.0452P)²+0.7082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                3392
_reflns_number_total             4897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00132g2.cif
_cod_data_source_block           s
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224155--7224156.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224156
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
Cu1 Cu 0.35551(5) 1.07108(4) 0.08697(4) 0.05377(17) Uani 1 1 d .
O1 O 1.1780(3) 1.1936(3) 0.21326(18) 0.0623(7) Uani 1 1 d .
O2 O 0.9331(3) 1.2626(2) 0.22499(16) 0.0501(6) Uani 1 1 d .
H13A H 0.8788 1.2707 0.2685 0.060 Uiso 1 1 d R
O3 O 0.6880(3) 0.9596(3) 0.12496(15) 0.0507(6) Uani 1 1 d .
O4 O 0.5342(3) 1.0298(2) 0.22724(15) 0.0422(5) Uani 1 1 d .
O7 O 0.5864(3) 0.7489(2) 0.30028(15) 0.0535(6) Uani 1 1 d .
O6 O 0.4643(3) 0.8827(2) 0.61538(16) 0.0493(6) Uani 1 1 d .
H6A H 0.4573 0.9068 0.6680 0.059 Uiso 1 1 d R
O5 O 0.2491(3) 0.6994(3) 0.64452(17) 0.0574(7) Uani 1 1 d .
N1 N 0.1781(3) 0.8959(2) 0.08170(18) 0.0349(6) Uani 1 1 d .
N2 N 0.4989(3) 1.2605(2) 0.07734(18) 0.0353(6) Uani 1 1 d .
C1 C 0.1493(4) 0.8219(3) 0.1559(2) 0.0400(7) Uani 1 1 d .
H1A H 0.2231 0.8545 0.2089 0.048 Uiso 1 1 calc R
C2 C 0.0150(4) 0.6996(3) 0.1572(2) 0.0356(7) Uani 1 1 d .
H2A H -0.0002 0.6514 0.2102 0.043 Uiso 1 1 calc R
C3 C -0.0976(3) 0.6487(3) 0.07881(19) 0.0270(6) Uani 1 1 d .
C4 C -0.0663(4) 0.7242(3) 0.0022(2) 0.0330(7) Uani 1 1 d .
H4A H -0.1369 0.6933 -0.0520 0.040 Uiso 1 1 calc R
C5 C 0.0706(4) 0.8460(3) 0.0067(2) 0.0368(7) Uani 1 1 d .
H5A H 0.0887 0.8959 -0.0454 0.044 Uiso 1 1 calc R
C6 C -0.2421(3) 0.5172(3) 0.07727(19) 0.0267(6) Uani 1 1 d .
C7 C -0.3201(4) 0.4748(3) 0.1543(2) 0.0362(7) Uani 1 1 d .
H7A H -0.2868 0.5323 0.2076 0.043 Uiso 1 1 calc R
C8 C 0.5529(4) 1.3473(3) 0.1516(2) 0.0389(7) Uani 1 1 d .
H8A H 0.5025 1.3207 0.2041 0.047 Uiso 1 1 calc R
C9 C 0.5677(4) 1.3042(3) 0.0012(2) 0.0361(7) Uani 1 1 d .
H9A H 0.5270 1.2476 -0.0521 0.043 Uiso 1 1 calc R
C10 C -0.3041(3) 0.4297(3) -0.0008(2) 0.0326(6) Uani 1 1 d .
H10A H -0.2589 0.4558 -0.0547 0.039 Uiso 1 1 calc R
C21 C 0.9705(4) 1.0444(4) 0.2949(2) 0.0393(7) Uani 1 1 d .
C22 C 1.0884(5) 1.0074(5) 0.3604(3) 0.0619(11) Uani 1 1 d .
H22A H 1.2033 1.0629 0.3707 0.074 Uiso 1 1 calc R
C23 C 1.0365(6) 0.8897(6) 0.4098(3) 0.0773(14) Uani 1 1 d .
H23A H 1.1149 0.8678 0.4554 0.093 Uiso 1 1 calc R
C24 C 0.8679(6) 0.8029(5) 0.3925(3) 0.0666(11) Uani 1 1 d .
H24A H 0.8341 0.7210 0.4250 0.080 Uiso 1 1 calc R
C25 C 0.7517(4) 0.8381(4) 0.3275(2) 0.0430(8) Uani 1 1 d .
C26 C 0.7983(4) 0.9595(3) 0.27755(19) 0.0327(6) Uani 1 1 d .
C27 C 0.4787(4) 0.6896(3) 0.3642(2) 0.0433(8) Uani 1 1 d .
C28 C 0.4798(4) 0.7569(3) 0.4469(2) 0.0376(7) Uani 1 1 d .
H28A H 0.5581 0.8453 0.4639 0.045 Uiso 1 1 calc R
C29 C 0.3626(4) 0.6912(3) 0.5049(2) 0.0366(7) Uani 1 1 d .
C30 C 0.2449(5) 0.5610(4) 0.4781(3) 0.0554(10) Uani 1 1 d .
H30A H 0.1660 0.5170 0.5170 0.067 Uiso 1 1 calc R
C31 C 0.2438(6) 0.4964(4) 0.3946(3) 0.0731(13) Uani 1 1 d .
H31 H 0.1638 0.4092 0.3767 0.088 Uiso 1 1 calc R
C32 C 0.3612(5) 0.5606(4) 0.3370(3) 0.0613(11) Uani 1 1 d .
H32 H 0.3610 0.5171 0.2802 0.074 Uiso 1 1 calc R
C33 C 1.0363(4) 1.1720(4) 0.2414(2) 0.0408(8) Uani 1 1 d .
C34 C 0.6661(4) 0.9848(3) 0.2032(2) 0.0332(7) Uani 1 1 d .
C35 C 0.3552(4) 0.7603(3) 0.5953(2) 0.0397(7) 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'
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'
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
N1 Cu1 N2 168.56(11) . .
N1 Cu1 O4 97.77(9) . .
N2 Cu1 O4 92.89(9) . .
C33 O2 H13A 110.2 . .
C34 O4 Cu1 107.20(18) . .
C27 O7 C25 120.0(3) . .
C35 O6 H6A 108.0 . .
C5 N1 C1 117.1(2) . .
C5 N1 Cu1 122.2(2) . .
C1 N1 Cu1 120.6(2) . .
C8 N2 C9 117.5(2) . .
C8 N2 Cu1 119.0(2) . .
C9 N2 Cu1 122.9(2) . .
N1 C1 C2 122.9(3) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C1 C2 C3 119.7(3) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C4 C3 C2 117.2(2) . .
C4 C3 C6 121.5(2) . .
C2 C3 C6 121.3(3) . .
C5 C4 C3 119.4(3) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 123.6(3) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
C7 C6 C10 116.9(2) . .
C7 C6 C3 121.4(2) . .
C10 C6 C3 121.7(2) . .
C8 C7 C6 119.8(3) 1_445 .
C8 C7 H7A 120.1 1_445 .
C6 C7 H7A 120.1 . .
N2 C8 C7 123.1(3) . 1_665
N2 C8 H8A 118.5 . .
C7 C8 H8A 118.5 1_665 .
N2 C9 C10 122.4(3) . 1_665
N2 C9 H9A 118.8 . .
C10 C9 H9A 118.8 1_665 .
C9 C10 C6 120.1(3) 1_445 .
C9 C10 H10A 119.9 1_445 .
C6 C10 H10A 119.9 . .
C22 C21 C26 120.2(3) . .
C22 C21 C33 117.8(3) . .
C26 C21 C33 121.9(3) . .
C23 C22 C21 120.2(4) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
C22 C23 C24 120.4(4) . .
C22 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C25 C24 C23 119.6(4) . .
C25 C24 H24A 120.2 . .
C23 C24 H24A 120.2 . .
C24 C25 O7 122.8(3) . .
C24 C25 C26 121.6(3) . .
O7 C25 C26 115.3(3) . .
C25 C26 C21 117.9(3) . .
C25 C26 C34 118.1(3) . .
C21 C26 C34 123.8(3) . .
C28 C27 C32 121.4(3) . .
C28 C27 O7 123.3(3) . .
C32 C27 O7 115.1(3) . .
C27 C28 C29 119.0(3) . .
C27 C28 H28A 120.5 . .
C29 C28 H28A 120.5 . .
C30 C29 C28 119.9(3) . .
C30 C29 C35 118.6(3) . .
C28 C29 C35 121.5(3) . .
C31 C30 C29 120.3(3) . .
C31 C30 H30A 119.8 . .
C29 C30 H30A 119.8 . .
C30 C31 C32 120.1(3) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C27 C32 C31 119.3(3) . .
C27 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
O1 C33 O2 119.9(3) . .
O1 C33 C21 122.4(3) . .
O2 C33 C21 117.7(3) . .
O3 C34 O4 124.3(3) . .
O3 C34 C26 119.0(3) . .
O4 C34 C26 116.7(3) . .
O5 C35 O6 124.6(3) . .
O5 C35 C29 119.7(3) . .
O6 C35 C29 115.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.904(2) .
Cu1 N2 1.909(2) .
Cu1 O4 2.489(2) .
O1 C33 1.204(3) .
O2 C33 1.319(4) .
O2 H13A 0.8222 .
O3 C34 1.222(3) .
O4 C34 1.282(4) .
O7 C27 1.388(4) .
O7 C25 1.390(4) .
O6 C35 1.282(4) .
O6 H6A 0.8216 .
O5 C35 1.226(4) .
N1 C5 1.333(4) .
N1 C1 1.341(4) .
N2 C8 1.331(4) .
N2 C9 1.345(4) .
C1 C2 1.381(4) .
C1 H1A 0.9300 .
C2 C3 1.393(4) .
C2 H2A 0.9300 .
C3 C4 1.382(4) .
C3 C6 1.481(3) .
C4 C5 1.381(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.385(4) .
C6 C10 1.386(4) .
C7 C8 1.378(4) 1_445
C7 H7A 0.9300 .
C8 C7 1.378(4) 1_665
C8 H8A 0.9300 .
C9 C10 1.376(4) 1_665
C9 H9A 0.9300 .
C10 C9 1.376(4) 1_445
C10 H10A 0.9300 .
C21 C22 1.383(5) .
C21 C26 1.401(4) .
C21 C33 1.494(4) .
C22 C23 1.365(6) .
C22 H22A 0.9300 .
C23 C24 1.384(6) .
C23 H23A 0.9300 .
C24 C25 1.363(5) .
C24 H24A 0.9300 .
C25 C26 1.391(4) .
C26 C34 1.501(4) .
C27 C28 1.369(4) .
C27 C32 1.375(5) .
C28 C29 1.386(4) .
C28 H28A 0.9300 .
C29 C30 1.384(4) .
C29 C35 1.492(5) .
C30 C31 1.369(5) .
C30 H30A 0.9300 .
C31 C32 1.378(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 Cu1 O4 C34 100.29(18) .
N2 Cu1 O4 C34 -83.88(18) .
N2 Cu1 N1 C5 38.3(7) .
O4 Cu1 N1 C5 -163.2(2) .
N2 Cu1 N1 C1 -137.5(5) .
O4 Cu1 N1 C1 21.0(2) .
N1 Cu1 N2 C8 116.8(6) .
O4 Cu1 N2 C8 -41.9(2) .
N1 Cu1 N2 C9 -72.1(6) .
O4 Cu1 N2 C9 129.2(2) .
C5 N1 C1 C2 -0.3(5) .
Cu1 N1 C1 C2 175.7(2) .
N1 C1 C2 C3 -0.1(5) .
C1 C2 C3 C4 0.8(4) .
C1 C2 C3 C6 179.5(3) .
C2 C3 C4 C5 -1.1(4) .
C6 C3 C4 C5 -179.7(2) .
C1 N1 C5 C4 0.1(4) .
Cu1 N1 C5 C4 -175.9(2) .
C3 C4 C5 N1 0.7(5) .
C4 C3 C6 C7 -153.8(3) .
C2 C3 C6 C7 27.6(4) .
C4 C3 C6 C10 27.0(4) .
C2 C3 C6 C10 -151.5(3) .
C10 C6 C7 C8 2.9(4) 1_445
C3 C6 C7 C8 -176.2(3) 1_445
C9 N2 C8 C7 -3.0(4) 1_665
Cu1 N2 C8 C7 168.6(2) 1_665
C8 N2 C9 C10 3.4(4) 1_665
Cu1 N2 C9 C10 -167.8(2) 1_665
C7 C6 C10 C9 -2.5(4) 1_445
C3 C6 C10 C9 176.7(3) 1_445
C26 C21 C22 C23 -1.4(6) .
C33 C21 C22 C23 -178.4(4) .
C21 C22 C23 C24 2.6(7) .
C22 C23 C24 C25 -2.0(7) .
C23 C24 C25 O7 173.5(4) .
C23 C24 C25 C26 0.2(6) .
C27 O7 C25 C24 47.5(5) .
C27 O7 C25 C26 -138.8(3) .
C24 C25 C26 C21 1.0(5) .
O7 C25 C26 C21 -172.8(3) .
C24 C25 C26 C34 176.1(3) .
O7 C25 C26 C34 2.3(4) .
C22 C21 C26 C25 -0.4(5) .
C33 C21 C26 C25 176.5(3) .
C22 C21 C26 C34 -175.1(3) .
C33 C21 C26 C34 1.7(5) .
C25 O7 C27 C28 30.9(5) .
C25 O7 C27 C32 -152.8(3) .
C32 C27 C28 C29 1.6(5) .
O7 C27 C28 C29 177.7(3) .
C27 C28 C29 C30 -1.1(5) .
C27 C28 C29 C35 -178.9(3) .
C28 C29 C30 C31 0.1(6) .
C35 C29 C30 C31 178.0(4) .
C29 C30 C31 C32 0.5(7) .
C28 C27 C32 C31 -1.0(6) .
O7 C27 C32 C31 -177.4(4) .
C30 C31 C32 C27 -0.1(7) .
C22 C21 C33 O1 42.1(5) .
C26 C21 C33 O1 -134.8(3) .
C22 C21 C33 O2 -137.9(3) .
C26 C21 C33 O2 45.1(4) .
Cu1 O4 C34 O3 -4.2(3) .
Cu1 O4 C34 C26 177.05(18) .
C25 C26 C34 O3 -105.0(3) .
C21 C26 C34 O3 69.8(4) .
C25 C26 C34 O4 73.8(3) .
C21 C26 C34 O4 -111.5(3) .
C30 C29 C35 O5 1.8(5) .
C28 C29 C35 O5 179.6(3) .
C30 C29 C35 O6 -178.2(3) .
C28 C29 C35 O6 -0.4(4) .
