#------------------------------------------------------------------------------
#$Date: 2017-06-29 04:43:14 +0300 (Thu, 29 Jun 2017) $
#$Revision: 198222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228584.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_7228584
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            'C40 H42 Cu N4 O22'
_chemical_formula_weight         994.32
_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                99.284(5)
_cell_angle_beta                 95.029(5)
_cell_angle_gamma                102.349(5)
_cell_formula_units_Z            1
_cell_length_a                   8.658(5)
_cell_length_b                   8.814(5)
_cell_length_c                   13.685(5)
_cell_measurement_reflns_used    4348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.60
_cell_volume                     998.7(9)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7662
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             515
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0313
_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)+(0.0457P)²+0.3778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3118
_reflns_number_total             3507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01078h2.cif
_cod_data_source_block           fid1056cl_0m
_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_sg_symbol_H-M      P-1
_cod_database_code               7228584
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
C1 C 1.1174(3) 0.0524(3) 0.80803(16) 0.0322(5) Uani 1 1 d .
H1 H 1.0357 -0.0342 0.7786 0.039 Uiso 1 1 calc R
C2 C 1.2124(3) 0.1277(3) 0.74902(17) 0.0361(5) Uani 1 1 d .
H2 H 1.1956 0.0942 0.6801 0.043 Uiso 1 1 calc R
C3 C 1.3317(3) 0.2519(3) 0.79150(17) 0.0348(5) Uani 1 1 d .
H3 H 1.3986 0.3057 0.7524 0.042 Uiso 1 1 calc R
C4 C 1.3530(3) 0.2973(2) 0.89189(16) 0.0305(5) Uani 1 1 d .
H4 H 1.4356 0.3820 0.9229 0.037 Uiso 1 1 calc R
C5 C 1.2529(2) 0.2181(2) 0.94628(15) 0.0252(4) Uani 1 1 d .
C6 C 1.2584(2) 0.2609(2) 1.05659(15) 0.0271(4) Uani 1 1 d .
C7 C 1.1122(2) 0.3209(2) 1.07764(15) 0.0273(4) Uani 1 1 d .
C8 C 1.1127(3) 0.4708(3) 1.11735(16) 0.0365(5) Uani 1 1 d .
H8 H 1.2080 0.5469 1.1349 0.044 Uiso 1 1 calc R
C9 C 0.9717(3) 0.5086(3) 1.13129(18) 0.0428(6) Uani 1 1 d .
H9 H 0.9695 0.6114 1.1595 0.051 Uiso 1 1 calc R
C10 C 0.8352(3) 0.3981(3) 1.10451(18) 0.0416(6) Uani 1 1 d .
H10 H 0.7377 0.4232 1.1129 0.050 Uiso 1 1 calc R
C11 C 0.8422(3) 0.2504(3) 1.06537(18) 0.0367(5) Uani 1 1 d .
H11 H 0.7480 0.1731 1.0469 0.044 Uiso 1 1 calc R
C12 C 1.0601(2) 0.3138(3) 0.53483(16) 0.0318(5) Uani 1 1 d .
C13 C 1.1079(3) 0.2736(3) 0.44427(16) 0.0333(5) Uani 1 1 d .
H13 H 1.0560 0.1784 0.4031 0.040 Uiso 1 1 calc R
C14 C 1.2297(2) 0.3698(3) 0.41303(16) 0.0305(5) Uani 1 1 d .
C15 C 1.3051(2) 0.5079(3) 0.47334(16) 0.0311(5) Uani 1 1 d .
H15 H 1.3875 0.5758 0.4519 0.037 Uiso 1 1 calc R
C16 C 1.2608(2) 0.5477(3) 0.56524(15) 0.0308(5) Uani 1 1 d .
C17 C 1.1376(2) 0.4506(3) 0.59578(16) 0.0324(5) Uani 1 1 d .
H17 H 1.1068 0.4781 0.6584 0.039 Uiso 1 1 calc R
C18 C 0.9228(3) 0.2101(3) 0.56293(17) 0.0362(5) Uani 1 1 d .
C19 C 1.2795(3) 0.3268(3) 0.31423(16) 0.0328(5) Uani 1 1 d .
C20 C 1.3469(3) 0.6946(3) 0.62913(16) 0.0337(5) Uani 1 1 d .
N1 N 1.13629(19) 0.09690(19) 0.90513(12) 0.0261(4) Uani 1 1 d .
N2 N 0.9781(2) 0.2121(2) 1.05248(13) 0.0282(4) Uani 1 1 d .
O1 O 1.24763(16) 0.12144(17) 1.09309(11) 0.0281(3) Uani 1 1 d .
O2 O 1.39467(18) 0.36917(19) 1.09376(13) 0.0358(4) Uani 1 1 d .
O3 O 0.8958(2) 0.2519(2) 0.65311(13) 0.0498(5) Uani 1 1 d .
O4 O 0.8443(2) 0.0988(2) 0.50760(14) 0.0569(5) Uani 1 1 d .
O5 O 1.21943(19) 0.18892(18) 0.26984(11) 0.0400(4) Uani 1 1 d .
O6 O 1.37135(19) 0.42479(19) 0.28156(11) 0.0395(4) Uani 1 1 d .
O7 O 1.45148(19) 0.78492(19) 0.60469(12) 0.0409(4) Uani 1 1 d .
O8 O 1.2986(2) 0.7158(2) 0.71562(13) 0.0530(5) Uani 1 1 d .
O9 O 1.4673(2) 0.9516(3) 0.84795(15) 0.0439(4) Uani 1 1 d .
O10 O 1.4260(3) 0.1391(3) 0.56706(15) 0.0549(6) Uani 1 1 d .
O11 O 0.6433(3) 0.0872(3) 0.70026(18) 0.0504(5) Uani 1 1 d .
Cu1 Cu 1.0000 0.0000 1.0000 0.02623(13) Uani 1 2 d S
H1A H 1.241(3) 0.145(3) 1.159(2) 0.058(8) Uiso 1 1 d .
H2A H 1.392(4) 0.384(4) 1.150(3) 0.058(10) Uiso 1 1 d .
H9A H 1.537(4) 0.924(3) 0.873(2) 0.047(9) Uiso 1 1 d .
H10A H 1.462(4) 0.161(4) 0.520(3) 0.060(10) Uiso 1 1 d .
H3A H 0.815(4) 0.186(4) 0.667(3) 0.085(11) Uiso 1 1 d .
H8A H 1.350(4) 0.789(4) 0.748(2) 0.064(10) Uiso 1 1 d .
H10B H 1.365(4) 0.073(4) 0.547(3) 0.063(12) Uiso 1 1 d .
H9B H 1.509(5) 1.023(5) 0.822(3) 0.095(15) Uiso 1 1 d .
H11A H 0.581(4) 0.096(4) 0.666(3) 0.048(12) Uiso 1 1 d .
H11B H 0.649(4) 0.004(5) 0.692(3) 0.068(13) 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
N1 C1 C2 122.3(2) . .
C3 C2 C1 118.9(2) . .
C2 C3 C4 119.0(2) . .
C5 C4 C3 119.0(2) . .
N1 C5 C4 122.2(2) . .
N1 C5 C6 113.47(17) . .
C4 C5 C6 124.33(19) . .
O2 C6 O1 112.76(18) . .
O2 C6 C5 109.13(17) . .
O1 C6 C5 106.45(16) . .
O2 C6 C7 112.53(18) . .
O1 C6 C7 107.77(16) . .
C5 C6 C7 107.92(17) . .
N2 C7 C8 121.2(2) . .
N2 C7 C6 113.83(18) . .
C8 C7 C6 125.0(2) . .
C7 C8 C9 118.6(2) . .
C10 C9 C8 120.0(2) . .
C9 C10 C11 118.7(2) . .
N2 C11 C10 121.8(2) . .
C17 C12 C13 119.6(2) . .
C17 C12 C18 121.4(2) . .
C13 C12 C18 118.9(2) . .
C14 C13 C12 121.0(2) . .
C13 C14 C15 119.3(2) . .
C13 C14 C19 120.8(2) . .
C15 C14 C19 119.90(19) . .
C14 C15 C16 120.3(2) . .
C15 C16 C17 120.0(2) . .
C15 C16 C20 118.88(19) . .
C17 C16 C20 121.1(2) . .
C12 C17 C16 119.8(2) . .
O4 C18 O3 123.4(2) . .
O4 C18 C12 122.6(2) . .
O3 C18 C12 113.9(2) . .
O6 C19 O5 125.1(2) . .
O6 C19 C14 119.5(2) . .
O5 C19 C14 115.37(19) . .
O7 C20 O8 123.5(2) . .
O7 C20 C16 123.5(2) . .
O8 C20 C16 113.05(19) . .
C1 N1 C5 118.52(18) . .
C1 N1 Cu1 126.19(15) . .
C5 N1 Cu1 115.28(14) . .
C11 N2 C7 119.6(2) . .
C11 N2 Cu1 124.66(16) . .
C7 N2 Cu1 115.69(14) . .
C6 O1 Cu1 93.75(11) . .
N2 Cu1 N2 180.0 . 2_757
N2 Cu1 N1 92.94(7) . 2_757
N2 Cu1 N1 87.06(7) 2_757 2_757
N2 Cu1 N1 87.06(7) . .
N2 Cu1 N1 92.94(7) 2_757 .
N1 Cu1 N1 180.000(1) 2_757 .
N2 Cu1 O1 76.36(7) . .
N2 Cu1 O1 103.64(7) 2_757 .
N1 Cu1 O1 106.00(7) 2_757 .
N1 Cu1 O1 74.00(7) . .
N2 Cu1 O1 103.64(7) . 2_757
N2 Cu1 O1 76.36(7) 2_757 2_757
N1 Cu1 O1 74.00(7) 2_757 2_757
N1 Cu1 O1 106.00(7) . 2_757
O1 Cu1 O1 180.0 . 2_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.309(3) .
C1 C2 1.351(3) .
C2 C3 1.345(3) .
C3 C4 1.352(3) .
C4 C5 1.347(3) .
C5 N1 1.312(3) .
C5 C6 1.490(3) .
C6 O2 1.348(3) .
C6 O1 1.388(3) .
C6 C7 1.506(3) .
C7 N2 1.317(3) .
C7 C8 1.344(3) .
C8 C9 1.354(4) .
C9 C10 1.340(4) .
C10 C11 1.341(3) .
C11 N2 1.310(3) .
C12 C17 1.353(3) .
C12 C13 1.358(3) .
C12 C18 1.457(3) .
C13 C14 1.352(3) .
C14 C15 1.353(3) .
C14 C19 1.471(3) .
C15 C16 1.361(3) .
C16 C17 1.359(3) .
C16 C20 1.451(3) .
C18 O4 1.176(3) .
C18 O3 1.286(3) .
C19 O6 1.213(3) .
C19 O5 1.246(3) .
C20 O7 1.181(3) .
C20 O8 1.288(3) .
N1 Cu1 2.0006(17) .
N2 Cu1 1.947(2) .
O1 Cu1 2.3377(17) .
Cu1 N2 1.947(2) 2_757
Cu1 N1 2.0006(17) 2_757
Cu1 O1 2.3377(17) 2_757
