#------------------------------------------------------------------------------
#$Date: 2017-06-29 04:43:14 +0300 (Thu, 29 Jun 2017) $
#$Revision: 198222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228578.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_7228578
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            'C19 H15 Cu0.5 N2 O7'
_chemical_formula_weight         415.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-08 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.939(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.289(3)
_cell_length_b                   10.6498(16)
_cell_length_c                   15.634(2)
_cell_measurement_reflns_used    7868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.40
_cell_volume                     3408.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20891
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.396
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.781
_exptl_transmission_factor_min   0.724
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0304
_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)+(0.0465P)²+2.3036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3417
_reflns_number_total             4079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01078h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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        3408.3(9)
_cod_original_formula_sum        'C19 H15 Cu0.50 N2 O7'
_cod_database_code               7228578
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.893
_exptl_absorpt_special_details   'Bruker SADABS'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.0000 0.0000 0.0000 0.02598(9) Uani 1 2 d S . P
O1 O -0.07512(6) 0.15862(10) 0.00661(7) 0.0293(2) Uani 1 1 d . . .
O2 O -0.05403(6) 0.37228(10) 0.02799(8) 0.0371(3) Uani 1 1 d . . .
H2A H -0.0816 0.3901 -0.0184 0.056 Uiso 1 1 calc R U .
O3 O 0.14804(7) 0.57817(11) 0.12476(8) 0.0439(3) Uani 1 1 d . . .
O4 O 0.15219(6) 0.78472(11) 0.14652(8) 0.0407(3) Uani 1 1 d . . .
O5 O 0.28710(7) 0.40622(12) 0.52435(8) 0.0443(3) Uani 1 1 d . . .
H5A H 0.2833 0.3369 0.5452 0.067 Uiso 1 1 calc R U .
O6 O 0.21400(7) 0.32620(12) 0.40764(8) 0.0473(3) Uani 1 1 d . . .
O7 O 0.32694(7) 0.84023(13) 0.43755(9) 0.0491(4) Uani 1 1 d . . .
H7A H 0.3233 0.9021 0.4053 0.074 Uiso 1 1 calc R U .
N1 N 0.04448(7) 0.10418(12) 0.10817(8) 0.0276(3) Uani 1 1 d . . .
N2 N 0.02286(7) 0.13504(12) -0.07355(8) 0.0281(3) Uani 1 1 d . . .
C1 C 0.09089(8) 0.06440(16) 0.17959(10) 0.0341(4) Uani 1 1 d . . .
H1 H 0.1068 -0.0170 0.1803 0.041 Uiso 1 1 calc R U .
C2 C 0.11559(9) 0.14116(17) 0.25203(11) 0.0384(4) Uani 1 1 d . . .
H2 H 0.1477 0.1118 0.3011 0.046 Uiso 1 1 calc R U .
C3 C 0.09218(9) 0.26164(17) 0.25074(11) 0.0392(4) Uani 1 1 d . . .
H3 H 0.1073 0.3140 0.2997 0.047 Uiso 1 1 calc R U .
C4 C 0.04588(9) 0.30418(16) 0.17576(10) 0.0346(4) Uani 1 1 d . . .
H4 H 0.0307 0.3864 0.1727 0.042 Uiso 1 1 calc R U .
C5 C 0.02282(8) 0.22271(14) 0.10596(9) 0.0262(3) Uani 1 1 d . . .
C6 C -0.02827(8) 0.25557(13) 0.01985(10) 0.0270(3) Uani 1 1 d . . .
C7 C 0.00668(8) 0.25091(14) -0.05427(10) 0.0278(3) Uani 1 1 d . . .
C8 C 0.02559(9) 0.35531(16) -0.09302(11) 0.0389(4) Uani 1 1 d . . .
H8 H 0.0143 0.4355 -0.0789 0.047 Uiso 1 1 calc R U .
C9 C 0.06167(11) 0.33821(19) -0.15329(13) 0.0483(5) Uani 1 1 d . . .
H9 H 0.0751 0.4075 -0.1800 0.058 Uiso 1 1 calc R U .
C10 C 0.07778(10) 0.2194(2) -0.17396(13) 0.0465(5) Uani 1 1 d . . .
H10 H 0.1017 0.2068 -0.2149 0.056 Uiso 1 1 calc R U .
C11 C 0.05754(9) 0.11921(18) -0.13245(11) 0.0381(4) Uani 1 1 d . . .
H11 H 0.0683 0.0382 -0.1457 0.046 Uiso 1 1 calc R U .
C12 C 0.25052(8) 0.53436(16) 0.39674(10) 0.0294(3) Uani 1 1 d . . .
C13 C 0.21271(8) 0.54528(15) 0.30872(10) 0.0276(3) Uani 1 1 d . . .
H13 H 0.1884 0.4772 0.2802 0.033 Uiso 1 1 calc R U .
C14 C 0.21150(7) 0.65809(14) 0.26405(10) 0.0270(3) Uani 1 1 d . . .
C15 C 0.24826(8) 0.75924(15) 0.30686(10) 0.0312(3) Uani 1 1 d . . .
H15 H 0.2464 0.8355 0.2773 0.037 Uiso 1 1 calc R U .
C16 C 0.28776(8) 0.74713(16) 0.39348(11) 0.0330(3) Uani 1 1 d . . .
C17 C 0.28826(8) 0.63411(16) 0.43871(10) 0.0337(4) Uani 1 1 d . . .
H17 H 0.3140 0.6258 0.4970 0.040 Uiso 1 1 calc R U .
C18 C 0.24906(8) 0.41328(16) 0.44385(10) 0.0316(3) Uani 1 1 d . . .
C19 C 0.16750(8) 0.67415(15) 0.17065(10) 0.0297(3) Uani 1 1 d . . .
H1A H -0.1045(11) 0.174(2) -0.0419(15) 0.046(6) 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
N2 Cu1 N2 180.0 5 .
N2 Cu1 N1 92.64(5) 5 .
N2 Cu1 N1 87.36(5) . .
N2 Cu1 N1 87.36(5) 5 5
N2 Cu1 N1 92.64(5) . 5
N1 Cu1 N1 180.00(5) . 5
N2 Cu1 O1 102.57(5) 5 .
N2 Cu1 O1 77.43(5) . .
N1 Cu1 O1 74.76(5) . .
N1 Cu1 O1 105.24(5) 5 .
N2 Cu1 O1 77.43(5) 5 5
N2 Cu1 O1 102.56(5) . 5
N1 Cu1 O1 105.24(5) . 5
N1 Cu1 O1 74.76(5) 5 5
O1 Cu1 O1 180.0 . 5
C6 O1 Cu1 94.04(9) . .
C5 N1 C1 119.24(13) . .
C5 N1 Cu1 114.54(9) . .
C1 N1 Cu1 126.20(11) . .
C7 N2 C11 119.71(14) . .
C7 N2 Cu1 114.76(10) . .
C11 N2 Cu1 125.20(11) . .
N1 C1 C2 121.64(16) . .
C3 C2 C1 119.11(15) . .
C2 C3 C4 119.27(15) . .
C5 C4 C3 118.79(16) . .
N1 C5 C4 121.89(14) . .
N1 C5 C6 113.37(12) . .
C4 C5 C6 124.75(14) . .
O2 C6 O1 112.98(13) . .
O2 C6 C5 109.37(12) . .
O1 C6 C5 105.45(12) . .
O2 C6 C7 112.65(12) . .
O1 C6 C7 109.52(12) . .
C5 C6 C7 106.42(13) . .
N2 C7 C8 121.39(15) . .
N2 C7 C6 114.00(12) . .
C8 C7 C6 124.37(14) . .
C7 C8 C9 118.54(17) . .
C10 C9 C8 120.25(16) . .
C9 C10 C11 118.17(18) . .
N2 C11 C10 121.94(17) . .
C17 C12 C13 120.41(15) . .
C17 C12 C18 121.22(14) . .
C13 C12 C18 118.37(15) . .
C14 C13 C12 119.67(15) . .
C13 C14 C15 119.93(14) . .
C13 C14 C19 120.35(14) . .
C15 C14 C19 119.64(14) . .
C14 C15 C16 120.46(14) . .
O7 C16 C15 123.40(15) . .
O7 C16 C17 117.10(14) . .
C15 C16 C17 119.50(15) . .
C12 C17 C16 119.97(14) . .
O6 C18 O5 122.82(15) . .
O6 C18 C12 121.25(14) . .
O5 C18 C12 115.93(14) . .
O3 C19 O4 125.26(14) . .
O3 C19 C14 118.72(14) . .
O4 C19 C14 115.99(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.9836(13) 5
Cu1 N2 1.9836(13) .
Cu1 N1 2.0268(12) .
Cu1 N1 2.0268(12) 5
Cu1 O1 2.3479(12) .
Cu1 O1 2.3479(12) 5
O1 C6 1.4107(19) .
O2 C6 1.3785(18) .
O3 C19 1.252(2) .
O4 C19 1.2520(19) .
O5 C18 1.2983(19) .
O6 C18 1.227(2) .
O7 C16 1.356(2) .
N1 C5 1.3411(19) .
N1 C1 1.3404(19) .
N2 C7 1.338(2) .
N2 C11 1.340(2) .
C1 C2 1.378(2) .
C2 C3 1.375(3) .
C3 C4 1.384(2) .
C4 C5 1.375(2) .
C5 C6 1.521(2) .
C6 C7 1.540(2) .
C7 C8 1.378(2) .
C8 C9 1.381(3) .
C9 C10 1.373(3) .
C10 C11 1.378(3) .
C12 C17 1.384(2) .
C12 C13 1.395(2) .
C12 C18 1.490(2) .
C13 C14 1.386(2) .
C14 C15 1.390(2) .
C14 C19 1.513(2) .
C15 C16 1.390(2) .
C16 C17 1.395(2) .
