#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:50:35 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/37/7233758.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_7233758
loop_
_publ_author_name
'Deng, Liming'
'Zhang, Yaowen'
'Zhang, Dan'
'Jiao, Shaoshao'
'Xu, Jixiang'
'Liu, Kang'
'Wang, Lei'
_publ_section_title
;
 Two exceptionally stable luminescent MOFs for the selective and sensitive
 detection of Fe3+ ions in aqueous solution
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6056
_journal_paper_doi               10.1039/C9CE01166H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C28 H16 Cd2 N8 O8)'
_chemical_formula_sum            'C14 H8 Cd N4 O4'
_chemical_formula_weight         408.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9130(10)
_cell_length_b                   13.234(3)
_cell_length_c                   10.065(2)
_cell_measurement_reflns_used    2221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0655
_cell_measurement_theta_min      3.1420
_cell_volume                     646.7(2)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4984
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0187
_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)+(0.0149P)²+0.5782P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1014
_reflns_number_total             1132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01166h2.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 7233757--7233758.cif.'
_cod_database_code               7233758
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.024) H1(0.029) H2(0.033) H3(0.03)
 Fixed X: Cd1(0.5) H5(0.1624) H1(0.1095) H2(0.6815) H3(0.5463)
 Fixed Y: Cd1(0.5) H5(0.8837) H1(0.7142) H2(0.69) H3(0.8673)
 Fixed Z: Cd1(1) H5(1.1639) H1(1.0412) H2(0.8109) H3(0.8078)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.5000 0.5000 1.0000 0.01834(10) Uani 1 2 d S T P
N2 N 0.2746(4) 0.82420(15) 0.9359(2) 0.0201(4) Uani 1 1 d . . .
N1 N 0.3964(4) 0.66331(15) 0.9383(2) 0.0248(5) Uani 1 1 d . . .
C4 C 0.1358(5) 0.91443(17) 0.9666(2) 0.0186(5) Uani 1 1 d . . .
C5 C 0.0963(5) 0.93082(18) 1.0982(2) 0.0204(5) Uani 1 1 d . . .
H5 H 0.1624 0.8837 1.1639 0.024 Uiso 1 1 calc R . .
O1 O 0.2818(4) 0.49564(13) 1.18494(18) 0.0324(5) Uani 1 1 d . . .
C7 C 0.0677(5) 0.53066(17) 1.2188(2) 0.0187(5) Uani 1 1 d . . .
C1 C 0.2349(5) 0.72964(18) 0.9838(3) 0.0241(6) Uani 1 1 d . . .
H1 H 0.1095 0.7142 1.0412 0.029 Uiso 1 1 calc R . .
O2 O 0.1251(4) 0.42535(14) 0.85429(18) 0.0304(4) Uani 1 1 d . . .
C6 C 0.0400(5) 0.98379(17) 0.8660(2) 0.0179(5) Uani 1 1 d . . .
C2 C 0.5487(5) 0.71745(19) 0.8570(3) 0.0277(6) Uani 1 1 d . . .
H2 H 0.6815 0.6900 0.8109 0.033 Uiso 1 1 calc R . .
C3 C 0.4753(5) 0.81553(19) 0.8548(3) 0.0254(6) Uani 1 1 d . . .
H3 H 0.5463 0.8673 0.8078 0.030 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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N1 180.0 3_667 .
N1 Cd1 O1 97.61(7) . .
N1 Cd1 O1 82.39(7) . 3_667
N1 Cd1 O1 82.39(7) 3_667 .
N1 Cd1 O1 97.61(7) 3_667 3_667
N1 Cd1 O2 83.93(7) 3_667 .
N1 Cd1 O2 96.07(7) 3_667 3_667
N1 Cd1 O2 96.07(7) . .
N1 Cd1 O2 83.93(7) . 3_667
O1 Cd1 O1 180.0 3_667 .
O1 Cd1 O2 85.66(7) . 3_667
O1 Cd1 O2 94.34(7) . .
O1 Cd1 O2 85.66(7) 3_667 .
O1 Cd1 O2 94.34(7) 3_667 3_667
O2 Cd1 O2 180.0 3_667 .
C1 N2 C4 126.1(2) . .
C1 N2 C3 106.7(2) . .
C3 N2 C4 127.2(2) . .
C1 N1 Cd1 131.27(17) . .
C1 N1 C2 105.6(2) . .
C2 N1 Cd1 122.02(16) . .
C5 C4 N2 118.6(2) . .
C5 C4 C6 120.7(2) . .
C6 C4 N2 120.7(2) . .
C4 C5 C6 121.3(2) . 3_577
C7 O1 Cd1 137.33(17) . .
O1 C7 O2 127.5(2) . 3_567
O1 C7 C6 115.2(2) . 4_576
O2 C7 C6 117.3(2) 3_567 4_576
N1 C1 N2 111.3(2) . .
C7 O2 Cd1 127.78(16) 3_567 .
C4 C6 C7 123.7(2) . 4_575
C5 C6 C4 118.0(2) 3_577 .
C5 C6 C7 118.3(2) 3_577 4_575
C3 C2 N1 109.8(2) . .
C2 C3 N2 106.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.285(2) .
Cd1 N1 2.285(2) 3_667
Cd1 O1 2.2867(18) 3_667
Cd1 O1 2.2868(18) .
Cd1 O2 2.3855(19) 3_667
Cd1 O2 2.3855(19) .
N2 C4 1.432(3) .
N2 C1 1.366(3) .
N2 C3 1.378(3) .
N1 C1 1.312(3) .
N1 C2 1.390(3) .
C4 C5 1.385(3) .
C4 C6 1.394(3) .
C5 C6 1.389(3) 3_577
O1 C7 1.244(3) .
C7 O2 1.250(3) 3_567
C7 C6 1.521(3) 4_576
O2 C7 1.250(3) 3_567
C6 C5 1.389(3) 3_577
C6 C7 1.521(3) 4_575
C2 C3 1.346(4) .
