#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:47:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180276 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/62/7116277.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_7116277
loop_
_publ_author_name
'Sen, Susan'
'Neogi, Subhadip'
'Rissanen, Kari'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Solvent induced single-crystal to single-crystal structural
 transformation and concomitant transmetalation in a 3D cationic
 Zn(ii)-framework.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3173
_journal_page_last               3176
_journal_paper_doi               10.1039/c4cc09955a
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C19 H9 Cu2 N2 O10'
_chemical_formula_sum            'C19 H9 Cu2 N2 O10'
_chemical_formula_weight         552.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           134
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2bc'
_symmetry_space_group_name_H-M   'P 42/n n m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7179(7)
_cell_length_b                   17.7179(7)
_cell_length_c                   27.5566(13)
_cell_measurement_temperature    100(2)
_cell_volume                     8650.7(6)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            73863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1169P)²+3.9238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2355
_reflns_number_gt                2876
_reflns_number_total             3999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09955a2.cif
_cod_data_source_block           1Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7116274--7116278.cif.
;
_cod_original_sg_symbol_H-M      P42/nnm
_cod_database_code               7116277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'y, x, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z-1/2'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
'-y, -x, z'
'y-1/2, x-1/2, 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 0.03972(3) 0.53972(3) 0.53215(3) 0.0950(4) Uani 1 2 d S
Cu2 Cu 0.2500 0.32483(5) 0.7500 0.0901(4) Uani 1 2 d S
C2 C 0.1542(3) 0.2476(3) 0.68498(19) 0.0878(15) Uani 1 1 d .
C5 C 0.0368(3) 0.3139(3) 0.5773(2) 0.0969(16) Uani 1 1 d .
C4 C 0.0853(3) 0.3128(3) 0.61668(18) 0.0887(15) Uani 1 1 d .
H4 H 0.1104 0.3581 0.6257 0.106 Uiso 1 1 calc R
C3 C 0.0986(3) 0.2473(3) 0.6436(2) 0.0948(16) Uani 1 1 d .
C7 C 0.0109(3) 0.1821(3) 0.5926(2) 0.1022(18) Uani 1 1 d .
C6 C 0.0004(4) 0.2441(4) 0.5661(2) 0.119(2) Uani 1 1 d .
H6 H -0.0324 0.2418 0.5389 0.143 Uiso 1 1 calc R
C8 C 0.0580(3) 0.1811(3) 0.6307(2) 0.1059(17) Uani 1 1 d .
H8 H 0.0643 0.1361 0.6490 0.127 Uiso 1 1 calc R
O1 O 0.1822(2) 0.3106(2) 0.69464(12) 0.0998(11) Uani 1 1 d .
O2 O 0.1648(2) 0.1862(2) 0.70539(13) 0.0965(10) Uani 1 1 d .
N6 N -0.0302(3) 0.1165(3) 0.5807(2) 0.132(2) Uani 1 1 d .
C1 C 0.0245(3) 0.3840(3) 0.5476(2) 0.0930(15) Uani 1 1 d .
O3 O 0.0539(2) 0.44193(19) 0.56428(12) 0.0975(11) Uani 1 1 d .
O4 O -0.0149(2) 0.3756(2) 0.51046(13) 0.1086(12) Uani 1 1 d .
C9 C -0.0876(4) 0.0876(4) 0.5993(3) 0.129(3) Uani 1 2 d S
H9 H -0.1093 0.1093 0.6276 0.154 Uiso 1 2 calc SR
C10 C -0.0329(6) 0.0942(7) 0.5312(6) 0.301(8) Uani 1 1 d .
H10 H -0.0040 0.1126 0.5047 0.361 Uiso 1 1 calc R
O5 O 0.2500 0.4463(4) 0.7500 0.166(3) Uani 1 2 d S
O6 O 0.1053(2) 0.6053(2) 0.5812(2) 0.168(3) Uani 1 2 d S
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
O4 Cu1 O4 89.1(3) 9_566 8_556
O4 Cu1 O3 167.82(13) 9_566 .
O4 Cu1 O3 88.51(17) 8_556 .
O4 Cu1 O3 88.51(17) 9_566 16_565
O4 Cu1 O3 167.82(13) 8_556 16_565
O3 Cu1 O3 91.3(2) . 16_565
O4 Cu1 O6 94.91(16) 9_566 .
O4 Cu1 O6 94.91(16) 8_556 .
O3 Cu1 O6 97.19(15) . .
O3 Cu1 O6 97.19(15) 16_565 .
O4 Cu1 Cu1 83.52(10) 9_566 9_566
O4 Cu1 Cu1 83.52(10) 8_556 9_566
O3 Cu1 Cu1 84.34(9) . 9_566
O3 Cu1 Cu1 84.34(9) 16_565 9_566
O6 Cu1 Cu1 177.8(2) . 9_566
O2 Cu2 O2 168.6(2) 5_556 3
O2 Cu2 O1 90.20(15) 5_556 .
O2 Cu2 O1 88.33(15) 3 .
O2 Cu2 O1 88.33(15) 5_556 6_556
O2 Cu2 O1 90.20(15) 3 6_556
O1 Cu2 O1 165.2(2) . 6_556
O2 Cu2 O5 95.72(11) 5_556 .
O2 Cu2 O5 95.72(11) 3 .
O1 Cu2 O5 97.38(11) . .
O1 Cu2 O5 97.38(11) 6_556 .
O2 Cu2 Cu2 84.28(11) 5_556 3
O2 Cu2 Cu2 84.28(11) 3 3
O1 Cu2 Cu2 82.62(11) . 3
O1 Cu2 Cu2 82.62(11) 6_556 3
O5 Cu2 Cu2 180.000(1) . 3
O2 C2 O1 128.8(5) . .
O2 C2 C3 116.1(5) . .
O1 C2 C3 115.1(5) . .
C4 C5 C6 116.0(6) . .
C4 C5 C1 121.9(4) . .
C6 C5 C1 122.1(5) . .
C5 C4 C3 122.2(5) . .
C4 C3 C8 117.8(5) . .
C4 C3 C2 120.6(4) . .
C8 C3 C2 121.6(5) . .
C6 C7 C8 121.8(5) . .
C6 C7 N6 118.7(6) . .
C8 C7 N6 119.5(6) . .
C7 C6 C5 122.2(6) . .
C7 C8 C3 120.0(6) . .
C2 O1 Cu2 121.6(4) . .
C2 O2 Cu2 119.3(3) . 3
C9 N6 C7 131.5(6) . .
C9 N6 C10 104.6(6) . .
C7 N6 C10 118.0(6) . .
O3 C1 O4 129.6(5) . .
O3 C1 C5 114.9(4) . .
O4 C1 C5 115.5(4) . .
C1 O3 Cu1 120.7(3) . .
C1 O4 Cu1 121.8(3) . 9_566
N6 C9 N6 119.9(9) 15 .
N6 C10 C10 102.8(4) . 15
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.955(4) 9_566
Cu1 O4 1.955(4) 8_556
Cu1 O3 1.962(4) .
Cu1 O3 1.962(4) 16_565
Cu1 O6 2.128(5) .
Cu1 Cu1 2.6648(14) 9_566
Cu2 O2 1.956(4) 5_556
Cu2 O2 1.956(4) 3
Cu2 O1 1.958(3) .
Cu2 O1 1.958(3) 6_556
Cu2 O5 2.153(6) .
Cu2 Cu2 2.6515(17) 3
C2 O2 1.239(6) .
C2 O1 1.251(6) .
C2 C3 1.505(8) .
C5 C4 1.385(7) .
C5 C6 1.429(7) .
C5 C1 1.502(8) .
C4 C3 1.399(7) .
C3 C8 1.422(7) .
C7 C6 1.332(8) .
C7 C8 1.342(8) .
C7 N6 1.410(6) .
O2 Cu2 1.956(4) 3
N6 C9 1.249(7) .
N6 C10 1.420(14) .
C1 O3 1.240(5) .
C1 O4 1.248(6) .
O4 Cu1 1.955(4) 9_566
C9 N6 1.249(7) 15
C10 C10 1.535(17) 15
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.042 0.286 0.062 5549.9 1103.1
