#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:47:00 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/94/7239455.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_7239455
loop_
_publ_author_name
'Wang, Hui'
'Safarifard, Vahid'
'Wang, Si-Yao'
'Tu, Ling-Hui'
'Xiao, Hong-Ping'
'Huang, Bi-Feng'
'Li, Xin-Hua'
'Payehghadr, Mahmood'
'Morsali, Ali'
_publ_section_title
;
 Five copper(ii) metal--organic coordination complexes with micro-channels
 based on flexible bis(imidazole) and carboxybenzaldehyde ligands;
 structural influence of experimental conditions on their frameworks
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              11423
_journal_paper_doi               10.1039/c3ra47177b
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C30 H24 Cu N4 O6, H2 O'
_chemical_formula_sum            'C30 H26 Cu N4 O7'
_chemical_formula_weight         618.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                104.097(3)
_cell_angle_beta                 104.031(3)
_cell_angle_gamma                104.282(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7315(9)
_cell_length_b                   10.9239(9)
_cell_length_c                   12.9081(18)
_cell_measurement_reflns_used    2529
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      3.06
_cell_volume                     1346.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11015
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_correction_T_min  0.8253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0664
_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)+(0.1578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                3378
_reflns_number_total             4725
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3ra47177b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7239455
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 -0.00677(6) 0.65765(6) 0.15285(5) 0.0352(3) Uani 1 1 d U
O1 O 0.0291(4) 0.6468(4) 0.3060(3) 0.0382(9) Uani 1 1 d .
O2 O 0.0164(5) 0.8510(4) 0.3441(3) 0.0595(13) Uani 1 1 d .
O3 O 0.2433(5) 0.9092(5) 0.9222(3) 0.0587(12) Uani 1 1 d .
O4 O -0.0546(4) 0.7334(5) 0.0247(4) 0.0591(10) Uani 1 1 d U
O5 O -0.0304(6) 0.5610(6) -0.0866(5) 0.0833(14) Uani 1 1 d U
O6 O -0.2928(6) 0.7468(7) -0.5506(4) 0.0908(19) Uani 1 1 d .
O7 O 0.2861(5) 0.1856(5) 0.9336(5) 0.0795(16) Uani 1 1 d .
H7A H 0.2793 0.1971 0.8699 0.119 Uiso 1 1 d R
H7B H 0.2592 0.1235 0.9600 0.119 Uiso 1 1 d R
N1 N 0.1909(4) 0.7463(4) 0.1900(3) 0.0323(10) Uani 1 1 d .
N2 N 0.3883(4) 0.8717(4) 0.1955(4) 0.0383(11) Uani 1 1 d .
N3 N 0.6026(4) 1.4674(4) 0.1370(4) 0.0384(11) Uani 1 1 d .
N4 N 0.7997(4) 1.5533(4) 0.1184(4) 0.0362(10) Uani 1 1 d .
C1 C 0.0393(5) 0.7600(5) 0.3744(4) 0.0329(12) Uani 1 1 d .
C2 C 0.0825(5) 0.7725(5) 0.4971(4) 0.0313(11) Uani 1 1 d .
C3 C 0.1033(5) 0.8921(5) 0.5775(4) 0.0348(12) Uani 1 1 d .
H3 H 0.0906 0.9643 0.5554 0.042 Uiso 1 1 calc R
C4 C 0.1430(5) 0.9042(5) 0.6906(4) 0.0386(13) Uani 1 1 d .
H4 H 0.1580 0.9849 0.7445 0.046 Uiso 1 1 calc R
C5 C 0.1605(5) 0.7975(5) 0.7242(4) 0.0351(12) Uani 1 1 d .
C6 C 0.1397(5) 0.6774(6) 0.6431(5) 0.0407(13) Uani 1 1 d .
H6 H 0.1520 0.6051 0.6651 0.049 Uiso 1 1 calc R
C7 C 0.1013(5) 0.6657(5) 0.5311(4) 0.0355(12) Uani 1 1 d .
H7 H 0.0877 0.5853 0.4773 0.043 Uiso 1 1 calc R
C8 C 0.2063(6) 0.8075(7) 0.8440(5) 0.0467(15) Uani 1 1 d .
H8 H 0.2067 0.7293 0.8606 0.056 Uiso 1 1 calc R
C9 C -0.0628(6) 0.6642(7) -0.0674(5) 0.0518(11) Uani 1 1 d U
C10 C -0.1129(6) 0.7136(7) -0.1646(5) 0.0500(14) Uani 1 1 d U
C11 C -0.1480(6) 0.6244(6) -0.2706(6) 0.0562(18) Uani 1 1 d .
H11 H -0.1405 0.5399 -0.2786 0.067 Uiso 1 1 calc R
C12 C -0.1933(6) 0.6578(6) -0.3633(6) 0.0507(16) Uani 1 1 d .
H12 H -0.2214 0.5943 -0.4343 0.061 Uiso 1 1 calc R
C13 C -0.1984(5) 0.7818(6) -0.3543(5) 0.0400(13) Uani 1 1 d .
C14 C -0.1592(6) 0.8770(5) -0.2506(5) 0.0418(13) Uani 1 1 d .
H14 H -0.1590 0.9635 -0.2449 0.050 Uiso 1 1 calc R
C15 C -0.1195(6) 0.8419(6) -0.1538(5) 0.0493(15) Uani 1 1 d .
H15 H -0.0977 0.9033 -0.0827 0.059 Uiso 1 1 calc R
C16 C -0.2455(7) 0.8186(8) -0.4578(6) 0.0623(19) Uani 1 1 d .
H16 H -0.2359 0.9082 -0.4469 0.075 Uiso 1 1 calc R
C17 C 0.2534(5) 0.8321(5) 0.1491(4) 0.0333(12) Uani 1 1 d .
H17 H 0.2091 0.8621 0.0941 0.040 Uiso 1 1 calc R
C18 C 0.2937(6) 0.7316(6) 0.2688(5) 0.0490(16) Uani 1 1 d .
H18 H 0.2807 0.6767 0.3127 0.059 Uiso 1 1 calc R
C19 C 0.4143(6) 0.8072(6) 0.2732(6) 0.0528(17) Uani 1 1 d .
H19 H 0.4989 0.8147 0.3195 0.063 Uiso 1 1 calc R
C20 C 0.4872(6) 0.9753(6) 0.1756(5) 0.0441(14) Uani 1 1 d .
H20A H 0.4584 0.9664 0.0961 0.053 Uiso 1 1 calc R
H20B H 0.5744 0.9608 0.1936 0.053 Uiso 1 1 calc R
C21 C 0.5045(5) 1.1131(5) 0.2424(5) 0.0379(13) Uani 1 1 d .
C22 C 0.5370(6) 1.1532(6) 0.3599(5) 0.0478(15) Uani 1 1 d .
H22 H 0.5473 1.0925 0.3981 0.057 Uiso 1 1 calc R
C23 C 0.5536(6) 1.2808(6) 0.4178(5) 0.0509(16) Uani 1 1 d .
H23 H 0.5742 1.3056 0.4958 0.061 Uiso 1 1 calc R
C24 C 0.5409(6) 1.3758(6) 0.3653(5) 0.0443(14) Uani 1 1 d .
H24 H 0.5530 1.4628 0.4068 0.053 Uiso 1 1 calc R
C25 C 0.5100(5) 1.3377(6) 0.2495(5) 0.0392(13) Uani 1 1 d .
C26 C 0.4916(5) 1.2065(6) 0.1894(5) 0.0394(13) Uani 1 1 d .
H26 H 0.4701 1.1813 0.1113 0.047 Uiso 1 1 calc R
C27 C 0.4967(6) 1.4403(6) 0.1902(6) 0.0479(15) Uani 1 1 d .
H27A H 0.4081 1.4079 0.1330 0.058 Uiso 1 1 calc R
H27B H 0.5034 1.5226 0.2444 0.058 Uiso 1 1 calc R
C28 C 0.7278(6) 1.5571(6) 0.1880(5) 0.0419(14) Uani 1 1 d .
H28 H 0.7593 1.6140 0.2621 0.050 Uiso 1 1 calc R
C29 C 0.5957(5) 1.4040(5) 0.0293(5) 0.0408(13) Uani 1 1 d .
H29 H 0.5213 1.3367 -0.0258 0.049 Uiso 1 1 calc R
C30 C 0.7168(6) 1.4574(5) 0.0183(5) 0.0405(13) Uani 1 1 d .
H30 H 0.7406 1.4334 -0.0466 0.049 Uiso 1 1 calc R
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
O1 Cu1 N1 88.44(16) . .
O1 Cu1 N4 88.85(16) . 1_445
N1 Cu1 N4 174.32(16) . 1_445
O1 Cu1 O4 158.20(19) . .
N1 Cu1 O4 92.66(17) . .
N4 Cu1 O4 91.72(17) 1_445 .
C1 O1 Cu1 109.0(3) . .
C9 O4 Cu1 115.4(5) . .
H7A O7 H7B 138.9 . .
C17 N1 C18 104.6(4) . .
C17 N1 Cu1 129.1(4) . .
C18 N1 Cu1 126.3(3) . .
C17 N2 C19 106.6(4) . .
C17 N2 C20 126.0(4) . .
C19 N2 C20 127.0(5) . .
C28 N3 C29 107.0(5) . .
C28 N3 C27 125.6(5) . .
C29 N3 C27 127.3(5) . .
C28 N4 C30 106.5(4) . .
C28 N4 Cu1 127.2(4) . 1_665
C30 N4 Cu1 126.2(4) . 1_665
O2 C1 O1 123.8(5) . .
O2 C1 C2 121.0(5) . .
O1 C1 C2 115.2(4) . .
C7 C2 C3 119.5(5) . .
C7 C2 C1 120.8(5) . .
C3 C2 C1 119.7(4) . .
C4 C3 C2 119.9(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 120.5(5) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 119.4(5) . .
C4 C5 C8 122.1(5) . .
C6 C5 C8 118.4(5) . .
C7 C6 C5 120.1(5) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.6(5) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
O3 C8 C5 124.9(6) . .
O3 C8 H8 117.5 . .
C5 C8 H8 117.5 . .
O4 C9 O5 125.6(6) . .
O4 C9 C10 115.3(6) . .
O5 C9 C10 119.1(6) . .
C11 C10 C15 119.0(5) . .
C11 C10 C9 115.7(6) . .
C15 C10 C9 125.3(6) . .
C12 C11 C10 120.9(6) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 120.8(6) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 120.9(5) . .
C12 C13 C16 120.3(6) . .
C14 C13 C16 118.8(6) . .
C13 C14 C15 119.0(5) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C10 C15 C14 119.3(5) . .
C10 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
O6 C16 C13 126.9(8) . .
O6 C16 H16 116.6 . .
C13 C16 H16 116.6 . .
N1 C17 N2 112.3(5) . .
N1 C17 H17 123.9 . .
N2 C17 H17 123.9 . .
C19 C18 N1 110.5(5) . .
C19 C18 H18 124.7 . .
N1 C18 H18 124.7 . .
C18 C19 N2 106.1(5) . .
C18 C19 H19 127.0 . .
N2 C19 H19 127.0 . .
N2 C20 C21 113.8(5) . .
N2 C20 H20A 108.8 . .
C21 C20 H20A 108.8 . .
N2 C20 H20B 108.8 . .
C21 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C26 C21 C22 118.1(6) . .
C26 C21 C20 120.0(5) . .
C22 C21 C20 121.8(5) . .
C23 C22 C21 119.8(6) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 122.5(6) . .
C22 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
C25 C24 C23 118.1(6) . .
C25 C24 H24 120.9 . .
C23 C24 H24 120.9 . .
C24 C25 C26 119.6(5) . .
C24 C25 C27 119.1(6) . .
C26 C25 C27 121.3(5) . .
C21 C26 C25 121.7(5) . .
C21 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
N3 C27 C25 111.6(5) . .
N3 C27 H27A 109.3 . .
C25 C27 H27A 109.3 . .
N3 C27 H27B 109.3 . .
C25 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
N4 C28 N3 110.6(5) . .
N4 C28 H28 124.7 . .
N3 C28 H28 124.7 . .
C30 C29 N3 107.1(5) . .
C30 C29 H29 126.5 . .
N3 C29 H29 126.5 . .
C29 C30 N4 108.8(5) . .
C29 C30 H30 125.6 . .
N4 C30 H30 125.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.958(3) .
Cu1 N1 1.984(4) .
Cu1 N4 1.987(4) 1_445
Cu1 O4 2.037(4) .
O1 C1 1.294(6) .
O2 C1 1.211(6) .
O3 C8 1.205(8) .
O4 C9 1.213(8) .
O5 C9 1.245(8) .
O6 C16 1.166(9) .
O7 H7A 0.8502 .
O7 H7B 0.8501 .
N1 C17 1.307(6) .
N1 C18 1.378(7) .
N2 C17 1.336(6) .
N2 C19 1.373(7) .
N2 C20 1.467(6) .
N3 C28 1.344(7) .
N3 C29 1.369(8) .
N3 C27 1.470(7) .
N4 C28 1.318(7) .
N4 C30 1.372(7) .
N4 Cu1 1.987(4) 1_665
C1 C2 1.500(7) .
C2 C7 1.385(7) .
C2 C3 1.384(7) .
C3 C4 1.381(7) .
C3 H3 0.9300 .
C4 C5 1.377(8) .
C4 H4 0.9300 .
C5 C6 1.393(8) .
C5 C8 1.473(7) .
C6 C7 1.368(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.517(8) .
C10 C11 1.372(10) .
C10 C15 1.395(9) .
C11 C12 1.349(9) .
C11 H11 0.9300 .
C12 C13 1.347(8) .
C12 H12 0.9300 .
C13 C14 1.372(8) .
C13 C16 1.495(8) .
C14 C15 1.395(8) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.332(8) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.482(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C26 1.376(8) .
C21 C22 1.398(8) .
C22 C23 1.357(9) .
C22 H22 0.9300 .
C23 C24 1.386(8) .
C23 H23 0.9300 .
C24 C25 1.380(8) .
C24 H24 0.9300 .
C25 C26 1.392(9) .
C25 C27 1.519(7) .
C26 H26 0.9300 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28 0.9300 .
C29 C30 1.344(8) .
C29 H29 0.9300 .
C30 H30 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O3 0.85 2.23 2.901(7) 136.3 1_545
