#------------------------------------------------------------------------------
#$Date: 2021-03-03 09:28:52 +0100 (Wed 03 de Mar de 2021) $
#$Revision: 262384 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/07/1560773.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_1560773
loop_
_publ_author_name
'Zhang, Xiu-Tang'
'Chen, Hong-Tai'
'Li, Bin'
'Liu, Guang-Zeng'
'Liu, Xin-Zheng'
_publ_section_title
;
 3-Fold and 6-Fold interpenetrating diamond nets based on the designed
 N,N'-dioxide 3,3'-benzo(c)cinnoline dicarboxylic acid with highly
 sensitive luminscence sensing for NACs and Fe3+ ion
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              28
_journal_page_last               34
_journal_paper_doi               10.1016/j.jssc.2018.08.005
_journal_volume                  267
_journal_year                    2018
_chemical_formula_sum            'C26 H22 Cd N6 O8'
_chemical_formula_weight         658.90
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6971(5)
_cell_length_b                   25.5449(9)
_cell_length_c                   15.0376(6)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.18
_cell_volume                     5171.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33456
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.9050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.461
_exptl_crystal_size_min          0.262
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0680P)²+9.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                4241
_reflns_number_total             4556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-267-28.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1560773
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7887(2) 0.41898(12) 0.02696(18) 0.0333(6) Uani 1 1 d . . .
C2 C 0.6924(2) 0.43969(11) -0.02606(17) 0.0324(6) Uani 1 1 d . . .
C3 C 0.6187(2) 0.40522(12) -0.0676(2) 0.0377(6) Uani 1 1 d . . .
H3 H 0.6299 0.3693 -0.0631 0.045 Uiso 1 1 calc R . .
C4 C 0.53038(19) 0.42353(12) -0.11485(19) 0.0362(6) Uani 1 1 d . . .
H4 H 0.4825 0.3999 -0.1424 0.043 Uiso 1 1 calc R . .
C5 C 0.5110(2) 0.47729(11) -0.12237(17) 0.0297(5) Uani 1 1 d . . .
C6 C 0.5858(2) 0.51117(11) -0.08036(18) 0.0317(6) Uani 1 1 d . . .
C7 C 0.6766(2) 0.49304(12) -0.03266(18) 0.0337(6) Uani 1 1 d . . .
H7 H 0.7254 0.5164 -0.0059 0.040 Uiso 1 1 calc R . .
C8 C 0.41879(19) 0.49923(11) -0.16872(17) 0.0292(6) Uani 1 1 d . . .
C9 C 0.3392(2) 0.46925(11) -0.21504(19) 0.0333(6) Uani 1 1 d . . .
H9 H 0.3463 0.4332 -0.2197 0.040 Uiso 1 1 calc R . .
C10 C 0.2516(2) 0.49253(11) -0.25330(18) 0.0326(6) Uani 1 1 d . . .
H10 H 0.2004 0.4722 -0.2849 0.039 Uiso 1 1 calc R . .
C11 C 0.23803(19) 0.54657(11) -0.24554(17) 0.0311(6) Uani 1 1 d . . .
C12 C 0.3150(2) 0.57737(11) -0.20414(18) 0.0332(6) Uani 1 1 d . . .
H12 H 0.3071 0.6134 -0.2003 0.040 Uiso 1 1 calc R . .
C13 C 0.4055(2) 0.55377(11) -0.16775(18) 0.0313(6) Uani 1 1 d . . .
C14 C 0.1364(2) 0.56910(12) -0.27952(19) 0.0344(6) Uani 1 1 d . . .
C15 C 1.0780(2) 0.27676(11) 0.1735(2) 0.0362(6) Uani 1 1 d . . .
H15 H 1.1155 0.2926 0.2243 0.043 Uiso 1 1 calc R . .
C16 C 1.0274(2) 0.22012(12) 0.0658(2) 0.0444(7) Uani 1 1 d . . .
H16 H 1.0225 0.1908 0.0285 0.053 Uiso 1 1 calc R . .
C17 C 0.9671(3) 0.26234(12) 0.0558(2) 0.0462(7) Uani 1 1 d . . .
H17 H 0.9120 0.2667 0.0100 0.055 Uiso 1 1 calc R . .
C18 C 1.1790(2) 0.19688(11) 0.1818(2) 0.0348(6) Uani 1 1 d . . .
C19 C 1.2349(2) 0.17192(11) 0.12691(19) 0.0346(6) Uani 1 1 d . . .
H19 H 1.2182 0.1745 0.0643 0.041 Uiso 1 1 calc R . .
C20 C 1.3166(2) 0.14292(11) 0.1679(2) 0.0349(6) Uani 1 1 d . . .
C21 C 1.3415(2) 0.13882(12) 0.2610(2) 0.0409(7) Uani 1 1 d . . .
H21 H 1.3973 0.1199 0.2875 0.049 Uiso 1 1 calc R . .
C22 C 1.2831(3) 0.16300(13) 0.3141(2) 0.0475(8) Uani 1 1 d . . .
H22 H 1.2986 0.1596 0.3767 0.057 Uiso 1 1 calc R . .
C23 C 1.2014(3) 0.19244(13) 0.2748(2) 0.0457(7) Uani 1 1 d . . .
H23 H 1.1622 0.2090 0.3107 0.055 Uiso 1 1 calc R . .
C24 C 1.4065(3) 0.13889(13) 0.0397(2) 0.0482(8) Uani 1 1 d . . .
H24 H 1.3857 0.1713 0.0153 0.058 Uiso 1 1 calc R . .
C25 C 1.4240(2) 0.07008(11) 0.1275(2) 0.0396(7) Uani 1 1 d . . .
H25 H 1.4185 0.0463 0.1732 0.048 Uiso 1 1 calc R . .
C26 C 1.4787(2) 0.06464(12) 0.0623(2) 0.0409(7) Uani 1 1 d . . .
H26 H 1.5182 0.0358 0.0554 0.049 Uiso 1 1 calc R . .
Cd1 Cd 0.964460(13) 0.385748(7) 0.122675(12) 0.02835(10) Uani 1 1 d . . .
N1 N 1.4675(2) 0.10790(10) 0.0074(2) 0.0448(7) Uani 1 1 d . . .
N2 N 1.37784(19) 0.11793(9) 0.11285(18) 0.0363(6) Uani 1 1 d . . .
N3 N 1.09743(18) 0.22925(9) 0.14201(16) 0.0346(5) Uani 1 1 d . . .
N4 N 0.9990(2) 0.29790(10) 0.12332(16) 0.0380(5) Uani 1 1 d . . .
N5 N 0.48344(18) 0.58620(9) -0.12494(18) 0.0392(6) Uani 1 1 d . . .
N6 N 0.57061(18) 0.56570(10) -0.08274(17) 0.0395(6) Uani 1 1 d . . .
O1 O 0.85226(14) 0.45088(8) 0.06412(14) 0.0392(5) Uani 1 1 d . . .
O2 O 0.80032(16) 0.37000(9) 0.03203(15) 0.0435(5) Uani 1 1 d . . .
O3 O 0.11618(17) 0.61401(7) -0.25190(16) 0.0368(5) Uani 1 1 d . . .
O4 O 0.07570(17) 0.54286(10) -0.33263(17) 0.0554(6) Uani 1 1 d . . .
O7 O 0.63503(19) 0.59733(10) -0.0440(2) 0.0694(8) Uani 1 1 d . . .
H7A H 0.6905 0.5849 -0.0423 0.104 Uiso 1 1 calc R . .
O8 O 0.47513(19) 0.63517(9) -0.1220(2) 0.0671(8) Uani 1 1 d . . .
H8 H 0.4161 0.6431 -0.1307 0.101 Uiso 1 1 calc R . .
O1W O 0.7052(8) 0.2898(3) 0.1138(10) 0.354(8) Uani 1 1 d D . .
O2W O 0.3137(9) 0.3004(4) 0.1157(6) 0.279(5) Uani 1 1 d D . .
H3W H 0.324(4) 0.2957(16) 0.1707(9) 0.080 Uiso 1 1 d D . .
H4W H 0.332(3) 0.3290(9) 0.100(2) 0.080 Uiso 1 1 d D . .
H1W H 0.731(4) 0.2721(13) 0.079(3) 0.080 Uiso 1 1 d D . .
H2W H 0.727(3) 0.3197(7) 0.121(3) 0.080 Uiso 1 1 d 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'
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
O1 C1 O2 123.4(3) . .
O1 C1 C2 118.6(3) . .
O2 C1 C2 118.0(3) . .
O1 C1 Cd1 59.11(14) . .
O2 C1 Cd1 64.29(14) . .
C2 C1 Cd1 177.7(2) . .
C7 C2 C3 119.9(3) . .
C7 C2 C1 119.7(3) . .
C3 C2 C1 120.4(3) . .
C4 C3 C2 120.9(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 117.3(2) . .
C6 C5 C8 118.8(2) . .
C4 C5 C8 123.9(2) . .
C7 C6 C5 122.4(3) . .
C7 C6 N6 117.1(2) . .
C5 C6 N6 120.5(2) . .
C2 C7 C6 118.6(3) . .
C2 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C13 C8 C9 117.0(2) . .
C13 C8 C5 119.0(2) . .
C9 C8 C5 124.0(2) . .
C10 C9 C8 120.7(3) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 120.9(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.6 . .
C12 C11 C10 120.1(2) . .
C12 C11 C14 121.4(3) . .
C10 C11 C14 118.5(2) . .
C11 C12 C13 118.9(3) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C12 C13 C8 122.1(3) . .
C12 C13 N5 117.9(2) . .
C8 C13 N5 119.9(2) . .
O4 C14 O3 122.7(3) . .
O4 C14 C11 118.7(3) . .
O3 C14 C11 118.6(3) . .
N4 C15 N3 111.3(3) . .
N4 C15 H15 124.4 . .
N3 C15 H15 124.4 . .
C17 C16 N3 106.0(3) . .
C17 C16 H16 127.0 . .
N3 C16 H16 127.0 . .
C16 C17 N4 110.0(3) . .
C16 C17 H17 125.0 . .
N4 C17 H17 125.0 . .
C23 C18 C19 121.6(3) . .
C23 C18 N3 118.8(3) . .
C19 C18 N3 119.6(3) . .
C18 C19 C20 118.1(3) . .
C18 C19 H19 120.9 . .
C20 C19 H19 120.9 . .
C21 C20 C19 121.3(3) . .
C21 C20 N2 119.3(3) . .
C19 C20 N2 119.4(3) . .
C22 C21 C20 119.5(3) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 120.4(3) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C18 C23 C22 119.2(3) . .
C18 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
N1 C24 N2 111.4(3) . .
N1 C24 H24 124.3 . .
N2 C24 H24 124.3 . .
C26 C25 N2 106.0(3) . .
C26 C25 H25 127.0 . .
N2 C25 H25 127.0 . .
C25 C26 N1 109.8(3) . .
C25 C26 H26 125.1 . .
N1 C26 H26 125.1 . .
N4 Cd1 N1 87.56(9) . 7_755
N4 Cd1 O1 145.42(8) . .
N1 Cd1 O1 88.32(9) 7_755 .
N4 Cd1 O4 128.64(9) . 6_666
N1 Cd1 O4 81.37(10) 7_755 6_666
O1 Cd1 O4 84.46(8) . 6_666
N4 Cd1 O3 97.14(8) . 5_665
N1 Cd1 O3 174.54(8) 7_755 5_665
O1 Cd1 O3 86.24(7) . 5_665
O4 Cd1 O3 97.73(8) 6_666 5_665
N4 Cd1 O2 90.54(8) . .
N1 Cd1 O2 90.70(10) 7_755 .
O1 Cd1 O2 55.19(7) . .
O4 Cd1 O2 139.19(8) 6_666 .
O3 Cd1 O2 86.49(8) 5_665 .
N4 Cd1 O3 81.89(8) . 6_666
N1 Cd1 O3 103.03(9) 7_755 6_666
O1 Cd1 O3 132.36(7) . 6_666
O4 Cd1 O3 52.90(7) 6_666 6_666
O3 Cd1 O3 80.47(8) 5_665 6_666
O2 Cd1 O3 163.95(8) . 6_666
N4 Cd1 C1 118.19(9) . .
N1 Cd1 C1 89.18(9) 7_755 .
O1 Cd1 C1 27.41(8) . .
O4 Cd1 C1 111.65(9) 6_666 .
O3 Cd1 C1 86.15(8) 5_665 .
O2 Cd1 C1 27.79(9) . .
O3 Cd1 C1 157.27(8) 6_666 .
C24 N1 C26 105.8(3) . .
C24 N1 Cd1 130.8(2) . 7_755
C26 N1 Cd1 123.1(2) . 7_755
C24 N2 C25 106.9(2) . .
C24 N2 C20 125.8(2) . .
C25 N2 C20 127.1(2) . .
C15 N3 C16 107.1(2) . .
C15 N3 C18 124.3(2) . .
C16 N3 C18 128.6(2) . .
C15 N4 C17 105.6(2) . .
C15 N4 Cd1 123.5(2) . .
C17 N4 Cd1 127.4(2) . .
O8 N5 N6 116.6(2) . .
O8 N5 C13 122.3(2) . .
N6 N5 C13 121.1(2) . .
O7 N6 N5 116.9(2) . .
O7 N6 C6 122.4(2) . .
N5 N6 C6 120.6(2) . .
C1 O1 Cd1 93.49(17) . .
C1 O2 Cd1 87.92(17) . .
C14 O3 Cd1 115.31(17) . 5_665
C14 O3 Cd1 87.55(17) . 6_465
Cd1 O3 Cd1 99.53(8) 5_665 6_465
C14 O4 Cd1 94.93(19) . 6_465
N6 O7 H7A 109.5 . .
N5 O8 H8 109.5 . .
H1W O1W H2W 114.6(2) . .
H3W O2W H4W 114.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.247(4) .
C1 O2 1.262(4) .
C1 C2 1.505(4) .
C1 Cd1 2.705(3) .
C2 C7 1.381(4) .
C2 C3 1.398(4) .
C3 C4 1.368(4) .
C3 H3 0.9300 .
C4 C5 1.399(4) .
C4 H4 0.9300 .
C5 C6 1.400(4) .
C5 C8 1.440(4) .
C6 C7 1.395(4) .
C6 N6 1.408(4) .
C7 H7 0.9300 .
C8 C13 1.405(4) .
C8 C9 1.407(4) .
C9 C10 1.368(4) .
C9 H9 0.9300 .
C10 C11 1.401(4) .
C10 H10 0.9300 .
C11 C12 1.370(4) .
C11 C14 1.506(4) .
C12 C13 1.396(4) .
C12 H12 0.9300 .
C13 N5 1.410(4) .
C14 O4 1.239(4) .
C14 O3 1.268(4) .
C15 N4 1.316(4) .
C15 N3 1.347(4) .
C15 H15 0.9300 .
C16 C17 1.350(4) .
C16 N3 1.373(4) .
C16 H16 0.9300 .
C17 N4 1.372(4) .
C17 H17 0.9300 .
C18 C23 1.381(4) .
C18 C19 1.380(4) .
C18 N3 1.430(4) .
C19 C20 1.388(4) .
C19 H19 0.9300 .
C20 C21 1.382(4) .
C20 N2 1.433(4) .
C21 C22 1.376(4) .
C21 H21 0.9300 .
C22 C23 1.387(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 N1 1.308(4) .
C24 N2 1.345(4) .
C24 H24 0.9300 .
C25 C26 1.348(4) .
C25 N2 1.375(4) .
C25 H25 0.9300 .
C26 N1 1.371(4) .
C26 H26 0.9300 .
Cd1 N4 2.293(2) .
Cd1 N1 2.322(3) 7_755
Cd1 O1 2.325(2) .
Cd1 O4 2.392(2) 6_666
Cd1 O3 2.405(2) 5_665
Cd1 O2 2.439(2) .
Cd1 O3 2.537(2) 6_666
N1 Cd1 2.322(3) 7_755
N5 O8 1.258(4) .
N5 N6 1.351(3) .
N6 O7 1.258(3) .
O3 Cd1 2.405(2) 5_665
O3 Cd1 2.537(2) 6_465
O4 Cd1 2.392(2) 6_465
O7 H7A 0.8200 .
O8 H8 0.8200 .
O1W H1W 0.8200(15) .
O1W H2W 0.8201(12) .
O2W H3W 0.822(3) .
O2W H4W 0.8244(14) .
