#------------------------------------------------------------------------------
#$Date: 2017-06-29 04:43:14 +0300 (Thu, 29 Jun 2017) $
#$Revision: 198222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228576.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_7228576
loop_
_publ_author_name
'Fidelli, Athena M.'
'Kessler, Vadim G.'
'Escuer, Albert'
'Papaefstathiou, Giannis S.'
_publ_section_title
;
 Cu(II) frameworks from a “mixed-ligand” approach
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01078H
_journal_year                    2017
_chemical_formula_sum            'C21 H22 Cu N2 O14'
_chemical_formula_weight         589.95
_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
;
2016-03-14 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                103.207(13)
_cell_angle_beta                 96.130(13)
_cell_angle_gamma                107.927(9)
_cell_formula_units_Z            2
_cell_length_a                   7.131(5)
_cell_length_b                   10.833(8)
_cell_length_c                   16.834(16)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.70
_cell_volume                     1182.3(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SSAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       'Omega 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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8849
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.8807
_exptl_absorpt_correction_T_min  0.7665
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                3212
_reflns_number_total             4121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01078h2.cif
_cod_data_source_block           fid420_1m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1182.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228576
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 0.5000 0.0000 0.5000 0.03699(17) Uani 1 2 d S
Cu2 Cu 0.5000 0.5000 0.5000 0.03493(17) Uani 1 2 d S
N1 N 0.6449(3) 0.0656(2) 0.41699(14) 0.0347(6) Uani 1 1 d .
N2 N 0.5672(3) 0.4837(2) 0.38982(14) 0.0329(5) Uani 1 1 d .
O1 O 0.5910(3) 0.1896(2) 0.55859(12) 0.0412(5) Uani 1 1 d .
O2 O 0.7665(3) 0.3925(2) 0.54895(14) 0.0509(6) Uani 1 1 d .
O3 O 0.6944(3) 0.67923(19) 0.52634(12) 0.0373(5) Uani 1 1 d .
O4 O 0.8942(3) 0.8170(2) 0.46880(13) 0.0446(5) Uani 1 1 d .
O5 O 0.0466(4) 0.3575(2) 0.16803(14) 0.0535(7) Uani 1 1 d .
O6 O 0.1530(3) 0.4695(2) 0.07848(13) 0.0507(6) Uani 1 1 d .
O7 O -0.1242(5) 0.2218(2) -0.22579(14) 0.0717(8) Uani 1 1 d .
O8 O -0.2109(4) 0.0000(2) -0.25592(14) 0.0503(6) Uani 1 1 d .
O9 O -0.4201(4) -0.2294(2) -0.04488(14) 0.0572(7) Uani 1 1 d .
O10 O -0.3377(4) -0.1083(3) 0.08644(15) 0.0530(7) Uani 1 1 d .
O20 O 0.2425(5) 0.5773(3) 0.2784(2) 0.0628(8) Uani 1 1 d .
O30 O -0.1742(4) 0.0051(3) 0.59251(14) 0.0415(5) Uani 1 1 d .
O40 O -0.4539(6) -0.3180(3) 0.1383(2) 0.0709(9) Uani 1 1 d .
O50 O -0.6819(4) -0.4837(3) -0.05991(17) 0.0656(8) Uani 1 1 d .
C1 C -0.0588(4) 0.2401(3) 0.02773(17) 0.0333(6) Uani 1 1 d .
C2 C -0.0689(4) 0.2383(3) -0.05498(17) 0.0363(7) Uani 1 1 d .
H2 H -0.0115 0.3177 -0.0692 0.044 Uiso 1 1 calc R
C3 C -0.1642(4) 0.1185(3) -0.11662(17) 0.0331(6) Uani 1 1 d .
C4 C -0.2505(4) 0.0029(3) -0.09502(18) 0.0351(7) Uani 1 1 d .
H4 H -0.3120 -0.0780 -0.1364 0.042 Uiso 1 1 calc R
C5 C -0.2481(4) 0.0039(3) -0.01305(18) 0.0332(6) Uani 1 1 d .
C6 C -0.1509(4) 0.1230(3) 0.04836(18) 0.0339(6) Uani 1 1 d .
H6 H -0.1475 0.1243 0.1039 0.041 Uiso 1 1 calc R
C7 C 0.0565(4) 0.3672(3) 0.09323(17) 0.0373(7) Uani 1 1 d .
C8 C -0.1648(5) 0.1196(3) -0.20419(19) 0.0414(7) Uani 1 1 d .
C9 C -0.3454(4) -0.1232(3) 0.00815(18) 0.0360(7) Uani 1 1 d .
C10 C 0.7301(4) 0.2002(3) 0.43937(18) 0.0354(7) Uani 1 1 d .
C11 C 0.8412(5) 0.2674(4) 0.3912(2) 0.0469(8) Uani 1 1 d .
H11 H 0.9009 0.3609 0.4079 0.056 Uiso 1 1 calc R
C12 C 0.8617(5) 0.1921(4) 0.3173(2) 0.0588(10) Uani 1 1 d .
H12 H 0.9360 0.2346 0.2830 0.071 Uiso 1 1 calc R
C13 C 0.7748(5) 0.0570(4) 0.2945(2) 0.0566(9) Uani 1 1 d .
H13 H 0.7881 0.0062 0.2442 0.068 Uiso 1 1 calc R
C14 C 0.6658(5) -0.0060(4) 0.34568(19) 0.0463(8) Uani 1 1 d .
H14 H 0.6065 -0.0995 0.3300 0.056 Uiso 1 1 calc R
C15 C 0.6946(4) 0.2679(3) 0.52132(19) 0.0383(7) Uani 1 1 d .
C16 C 0.7089(4) 0.5962(3) 0.38672(18) 0.0336(6) Uani 1 1 d .
C17 C 0.7851(5) 0.6072(4) 0.3173(2) 0.0467(8) Uani 1 1 d .
H17 H 0.8838 0.6863 0.3166 0.056 Uiso 1 1 calc R
C18 C 0.7132(6) 0.4989(4) 0.2481(2) 0.0546(9) Uani 1 1 d .
H18 H 0.7645 0.5025 0.1999 0.066 Uiso 1 1 calc R
C19 C 0.5652(5) 0.3854(4) 0.25085(19) 0.0519(9) Uani 1 1 d .
H19 H 0.5125 0.3119 0.2039 0.062 Uiso 1 1 calc R
C20 C 0.4951(5) 0.3801(3) 0.32231(18) 0.0446(8) Uani 1 1 d .
H20 H 0.3948 0.3023 0.3239 0.054 Uiso 1 1 calc R
C21 C 0.7740(4) 0.7078(3) 0.46593(18) 0.0343(6) Uani 1 1 d .
H8A H -0.191(6) 0.010(4) -0.300(2) 0.069(13) Uiso 1 1 d .
H31 H -0.163(5) -0.054(4) 0.566(2) 0.036(11) Uiso 1 1 d .
H22 H 0.228(8) 0.643(6) 0.263(3) 0.10(2) Uiso 1 1 d .
H32 H -0.089(6) 0.072(4) 0.580(2) 0.064(11) Uiso 1 1 d .
H10A H -0.368(6) -0.162(4) 0.096(2) 0.043(12) Uiso 1 1 d .
H52 H -0.722(9) -0.510(6) -0.018(4) 0.13(2) Uiso 1 1 d .
H21 H 0.256(8) 0.593(5) 0.324(3) 0.10(2) Uiso 1 1 d .
H5A H 0.105(6) 0.431(4) 0.203(3) 0.070(13) Uiso 1 1 d .
H51 H -0.622(9) -0.397(6) -0.047(3) 0.12(2) Uiso 1 1 d .
H42 H -0.552(9) -0.326(7) 0.159(4) 0.14(3) Uiso 1 1 d .
H41 H -0.401(12) -0.380(9) 0.119(5) 0.21(4) 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'
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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O1 180.00(7) . 2_656
O1 Cu1 N1 83.31(10) . .
O1 Cu1 N1 96.69(10) 2_656 .
O1 Cu1 N1 96.69(10) . 2_656
O1 Cu1 N1 83.31(10) 2_656 2_656
N1 Cu1 N1 180.000(1) . 2_656
O3 Cu2 O3 180.0 . 2_666
O3 Cu2 N2 95.83(9) . 2_666
O3 Cu2 N2 84.17(9) 2_666 2_666
O3 Cu2 N2 84.17(9) . .
O3 Cu2 N2 95.83(9) 2_666 .
N2 Cu2 N2 180.000(1) 2_666 .
C14 N1 C10 119.7(3) . .
C14 N1 Cu1 128.0(2) . .
C10 N1 Cu1 112.29(19) . .
C20 N2 C16 119.2(3) . .
C20 N2 Cu2 129.3(2) . .
C16 N2 Cu2 111.58(19) . .
C15 O1 Cu1 114.9(2) . .
C21 O3 Cu2 114.39(18) . .
C6 C1 C2 119.6(3) . .
C6 C1 C7 120.8(3) . .
C2 C1 C7 119.6(3) . .
C3 C2 C1 120.2(3) . .
C4 C3 C2 119.4(3) . .
C4 C3 C8 122.0(3) . .
C2 C3 C8 118.6(3) . .
C3 C4 C5 121.1(3) . .
C4 C5 C6 119.4(3) . .
C4 C5 C9 119.7(3) . .
C6 C5 C9 120.9(3) . .
C5 C6 C1 120.3(3) . .
O6 C7 O5 123.0(3) . .
O6 C7 C1 123.4(3) . .
O5 C7 C1 113.6(3) . .
O7 C8 O8 123.1(3) . .
O7 C8 C3 122.9(3) . .
O8 C8 C3 114.0(3) . .
O9 C9 O10 124.9(3) . .
O9 C9 C5 121.4(3) . .
O10 C9 C5 113.7(3) . .
N1 C10 C11 122.2(3) . .
N1 C10 C15 113.9(2) . .
C11 C10 C15 124.0(3) . .
C10 C11 C12 117.6(3) . .
C13 C12 C11 120.2(3) . .
C12 C13 C14 119.9(3) . .
N1 C14 C13 120.4(3) . .
O2 C15 O1 124.4(3) . .
O2 C15 C10 119.9(3) . .
O1 C15 C10 115.6(3) . .
N2 C16 C17 122.3(3) . .
N2 C16 C21 114.3(2) . .
C17 C16 C21 123.4(3) . .
C16 C17 C18 118.3(3) . .
C17 C18 C19 119.2(3) . .
C20 C19 C18 119.8(3) . .
N2 C20 C19 121.1(3) . .
O4 C21 O3 124.6(3) . .
O4 C21 C16 119.9(3) . .
O3 C21 C16 115.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.932(2) .
Cu1 O1 1.932(2) 2_656
Cu1 N1 1.959(3) .
Cu1 N1 1.959(3) 2_656
Cu2 O3 1.925(2) .
Cu2 O3 1.925(2) 2_666
Cu2 N2 1.947(3) 2_666
Cu2 N2 1.947(3) .
N1 C14 1.322(4) .
N1 C10 1.338(4) .
N2 C20 1.324(4) .
N2 C16 1.339(4) .
O1 C15 1.271(4) .
O2 C15 1.240(4) .
O3 C21 1.269(3) .
O4 C21 1.216(3) .
O5 C7 1.295(4) .
O6 C7 1.207(3) .
O7 C8 1.205(4) .
O8 C8 1.306(4) .
O9 C9 1.206(4) .
O10 C9 1.284(4) .
C1 C6 1.378(4) .
C1 C2 1.382(4) .
C1 C7 1.484(4) .
C2 C3 1.383(4) .
C3 C4 1.365(4) .
C3 C8 1.476(4) .
C4 C5 1.375(4) .
C5 C6 1.378(4) .
C5 C9 1.482(4) .
C10 C11 1.366(4) .
C10 C15 1.493(4) .
C11 C12 1.372(5) .
C12 C13 1.344(5) .
C13 C14 1.378(5) .
C16 C17 1.355(4) .
C16 C21 1.497(4) .
C17 C18 1.368(5) .
C18 C19 1.366(5) .
C19 C20 1.357(4) .
