#------------------------------------------------------------------------------
#$Date: 2019-09-18 18:36:59 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/04/7200485.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_7200485
loop_
_publ_author_name
'Yang, Jin'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Batten, Stuart R.'
_publ_section_title
;
 Four-, and six-connected entangled frameworks based on flexible
 bis(imidazole) ligands and long dicarboxylate anions
;
_journal_coden_ASTM              CRECF4
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              151
_journal_page_last               159
_journal_paper_doi               10.1039/b816356c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C28 H22 Cd N4 O5'
_chemical_formula_sum            'C28 H22 Cd N4 O5'
_chemical_formula_weight         606.90
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7584(10)
_cell_length_b                   14.2630(9)
_cell_length_c                   12.1990(8)
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.17
_cell_volume                     2567.9(3)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13791
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0331P)²+1.0110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                2436
_reflns_number_total             2643
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            B816356C.txt
_cod_data_source_block           compound-5
_cod_depositor_comments
;
 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-09-18
;
_cod_database_code               7200485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.720054(11) 0.2500 0.854893(14) 0.02450(8) Uani 1 2 d S . .
N2 N 0.77853(11) 0.00466(13) 0.65217(14) 0.0369(4) Uani 1 1 d . . .
O2 O 0.62294(11) 0.2500 0.99282(14) 0.0270(4) Uani 1 2 d S . .
O4 O -0.15563(9) 0.32750(11) 0.94707(11) 0.0426(3) Uani 1 1 d . . .
O1 O 0.54938(12) 0.2500 0.83440(14) 0.0334(4) Uani 1 2 d S . .
O3 O 0.22290(12) 0.2500 1.17865(18) 0.0682(9) Uani 1 2 d S . .
N1 N 0.72623(9) 0.12614(11) 0.74242(13) 0.0305(3) Uani 1 1 d . . .
C11 C 0.38156(18) 0.2500 1.1715(2) 0.0338(6) Uani 1 2 d S . .
H11 H 0.3819 0.2500 1.2477 0.041 Uiso 1 2 calc SR . .
C15 C 0.13937(19) 0.2500 1.1253(2) 0.0489(9) Uani 1 2 d S . .
C5 C 0.92285(14) -0.03220(13) 0.55523(16) 0.0365(4) Uani 1 1 d . . .
C8 C 0.54948(16) 0.2500 0.9368(2) 0.0253(5) Uani 1 2 d S . .
C13 C 0.29875(18) 0.2500 1.0007(2) 0.0379(7) Uani 1 2 d S . .
H13 H 0.2439 0.2500 0.9631 0.045 Uiso 1 2 calc SR . .
C18 C -0.02929(17) 0.2500 1.0271(2) 0.0341(6) Uani 1 2 d S . .
C9 C 0.46229(16) 0.2500 0.99947(19) 0.0242(5) Uani 1 2 d S . .
C14 C 0.38040(16) 0.2500 0.9444(2) 0.0295(5) Uani 1 2 d S . .
H14 H 0.3801 0.2500 0.8681 0.035 Uiso 1 2 calc SR . .
C1 C 0.65914(14) 0.09180(16) 0.67568(16) 0.0398(5) Uani 1 1 d . . .
H1 H 0.6009 0.1163 0.6698 0.048 Uiso 1 1 calc R . .
C10 C 0.46189(17) 0.2500 1.1134(2) 0.0285(5) Uani 1 2 d S . .
H10 H 0.5166 0.2500 1.1512 0.034 Uiso 1 2 calc SR . .
C7 C 0.99553(15) 0.02193(14) 0.39066(17) 0.0405(5) Uani 1 1 d . . .
H7 H 0.9918 0.0368 0.3166 0.049 Uiso 1 1 calc R . .
C6 C 0.91925(14) -0.01012(14) 0.44477(17) 0.0408(5) Uani 1 1 d . . .
H6 H 0.8651 -0.0169 0.4067 0.049 Uiso 1 1 calc R . .
C12 C 0.30074(19) 0.2500 1.1145(2) 0.0382(7) Uani 1 2 d S . .
C3 C 0.79715(13) 0.07164(13) 0.72611(16) 0.0351(4) Uani 1 1 d . . .
H3 H 0.8527 0.0787 0.7612 0.042 Uiso 1 1 calc R . .
C19 C -0.11946(17) 0.2500 0.9702(2) 0.0341(6) Uani 1 2 d S . .
C17 C 0.01376(14) 0.16644(17) 1.05205(17) 0.0455(5) Uani 1 1 d . . .
H17 H -0.0144 0.1098 1.0355 0.055 Uiso 1 1 calc R . .
C4 C 0.84020(16) -0.06979(15) 0.6138(2) 0.0474(5) Uani 1 1 d . . .
H4A H 0.8074 -0.1110 0.5646 0.057 Uiso 1 1 calc R . .
H4B H 0.8597 -0.1067 0.6763 0.057 Uiso 1 1 calc R . .
C2 C 0.69067(16) 0.01711(17) 0.62000(18) 0.0448(5) Uani 1 1 d . . .
H2 H 0.6589 -0.0190 0.5695 0.054 Uiso 1 1 calc R . .
C16 C 0.09828(14) 0.1663(2) 1.10139(18) 0.0527(6) Uani 1 1 d . . .
H16 H 0.1268 0.1099 1.1181 0.063 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'
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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
O2 Cd1 N1 119.53(4) . . ?
O2 Cd1 N1 119.53(4) . 8_565 ?
N1 Cd1 N1 104.21(8) . 8_565 ?
O2 Cd1 O4 97.93(5) . 1_655 ?
N1 Cd1 O4 127.92(5) . 1_655 ?
N1 Cd1 O4 83.88(5) 8_565 1_655 ?
O2 Cd1 O4 97.93(5) . 8_665 ?
N1 Cd1 O4 83.88(5) . 8_665 ?
N1 Cd1 O4 127.92(5) 8_565 8_665 ?
O4 Cd1 O4 54.38(7) 1_655 8_665 ?
O2 Cd1 O1 55.24(6) . . ?
N1 Cd1 O1 88.85(4) . . ?
N1 Cd1 O1 88.85(4) 8_565 . ?
O4 Cd1 O1 143.19(4) 1_655 . ?
O4 Cd1 O1 143.19(4) 8_665 . ?
O2 Cd1 C8 27.92(7) . . ?
N1 Cd1 C8 105.31(5) . . ?
N1 Cd1 C8 105.31(5) 8_565 . ?
O4 Cd1 C8 122.23(6) 1_655 . ?
O4 Cd1 C8 122.23(6) 8_665 . ?
O1 Cd1 C8 27.33(6) . . ?
O2 Cd1 C19 99.71(7) . 1_655 ?
N1 Cd1 C19 106.14(5) . 1_655 ?
N1 Cd1 C19 106.14(5) 8_565 1_655 ?
O4 Cd1 C19 27.20(4) 1_655 1_655 ?
O4 Cd1 C19 27.20(4) 8_665 1_655 ?
O1 Cd1 C19 154.96(7) . 1_655 ?
C8 Cd1 C19 127.63(8) . 1_655 ?
C3 N2 C2 107.15(17) . . ?
C3 N2 C4 126.81(18) . . ?
C2 N2 C4 126.03(18) . . ?
C8 O2 Cd1 98.22(14) . . ?
C19 O4 Cd1 91.41(13) . 1_455 ?
C8 O1 Cd1 84.26(14) . . ?
C12 O3 C15 117.9(2) . . ?
C3 N1 C1 105.83(16) . . ?
C3 N1 Cd1 126.15(12) . . ?
C1 N1 Cd1 128.02(13) . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C16 C15 C16 121.2(3) 8_565 . ?
C16 C15 O3 119.38(14) 8_565 . ?
C16 C15 O3 119.38(14) . . ?
C7 C5 C6 118.31(19) 5_756 . ?
C7 C5 C4 121.01(19) 5_756 . ?
C6 C5 C4 120.6(2) . . ?
O1 C8 O2 122.3(2) . . ?
O1 C8 C9 120.6(2) . . ?
O2 C8 C9 117.1(2) . . ?
O1 C8 Cd1 68.41(13) . . ?
O2 C8 Cd1 53.86(11) . . ?
C9 C8 Cd1 170.96(17) . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C17 C18 C17 118.8(3) 8_565 . ?
C17 C18 C19 120.57(13) 8_565 . ?
C17 C18 C19 120.57(13) . . ?
C14 C9 C10 118.8(2) . . ?
C14 C9 C8 120.2(2) . . ?
C10 C9 C8 120.9(2) . . ?
C9 C14 C13 121.2(2) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C2 C1 N1 109.41(19) . . ?
C2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C5 C7 C6 121.13(19) 5_756 . ?
C5 C7 H7 119.4 5_756 . ?
C6 C7 H7 119.4 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 O3 115.5(2) . . ?
C13 C12 O3 123.1(3) . . ?
N1 C3 N2 111.00(17) . . ?
N1 C3 H3 124.5 . . ?
N2 C3 H3 124.5 . . ?
O4 C19 O4 122.7(2) . 8_565 ?
O4 C19 C18 118.65(12) . . ?
O4 C19 C18 118.65(12) 8_565 . ?
O4 C19 Cd1 61.39(12) . 1_455 ?
O4 C19 Cd1 61.39(12) 8_565 1_455 ?
C18 C19 Cd1 176.81(17) . 1_455 ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N2 C4 C5 113.11(17) . . ?
N2 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C1 C2 N2 106.61(18) . . ?
C1 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.2102(17) . ?
Cd1 N1 2.2387(15) . ?
Cd1 N1 2.2387(15) 8_565 ?
Cd1 O4 2.4191(14) 1_655 ?
Cd1 O4 2.4191(14) 8_665 ?
Cd1 O1 2.5313(18) . ?
Cd1 C8 2.709(2) . ?
Cd1 C19 2.755(3) 1_655 ?
N2 C3 1.342(3) . ?
N2 C2 1.366(3) . ?
N2 C4 1.475(3) . ?
O2 C8 1.281(3) . ?
O4 C19 1.2596(19) . ?
O4 Cd1 2.4191(14) 1_455 ?
O1 C8 1.250(3) . ?
O3 C12 1.390(3) . ?
O3 C15 1.394(3) . ?
N1 C3 1.319(2) . ?
N1 C1 1.372(2) . ?
C11 C12 1.381(4) . ?
C11 C10 1.381(4) . ?
C11 H11 0.9300 . ?
C15 C16 1.371(3) 8_565 ?
C15 C16 1.371(3) . ?
C5 C7 1.381(3) 5_756 ?
C5 C6 1.385(3) . ?
C5 C4 1.512(3) . ?
C8 C9 1.497(3) . ?
C13 C14 1.387(4) . ?
C13 C12 1.388(4) . ?
C13 H13 0.9300 . ?
C18 C17 1.385(3) 8_565 ?
C18 C17 1.385(3) . ?
C18 C19 1.501(4) . ?
C9 C14 1.383(3) . ?
C9 C10 1.390(3) . ?
C14 H14 0.9300 . ?
C1 C2 1.346(3) . ?
C1 H1 0.9300 . ?
C10 H10 0.9300 . ?
C7 C5 1.381(3) 5_756 ?
C7 C6 1.383(3) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C19 O4 1.2596(19) 8_565 ?
C19 Cd1 2.755(3) 1_455 ?
C17 C16 1.385(3) . ?
C17 H17 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2 0.9300 . ?
C16 H16 0.9300 . ?
