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#$Date: 2019-04-11 02:00:14 +0300 (Thu, 11 Apr 2019) $
#$Revision: 214590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049626.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_7049626
loop_
_publ_author_name
'Tong, Wen Quan'
'Liu, WeiNi'
'Ma, Lu-Lu'
'Wang, Yao'
'Wang, Jiao-Min'
'Wang, Yao-Yu'
'Hou, Lei'
_publ_section_title
;
 Five new 3D transition MOFs based on
 1-(3,5-dicarboxylatobenzyl)-3,5-pyrazole dicarboxylic acid displaying the
 unique luminescent sensing towards Fe3+ and magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT00933G
_journal_year                    2019
_chemical_formula_moiety         '0.5(C56 H40 Cd6 Cl4 N8 O36), 2(H2 O)'
_chemical_formula_sum            'C28 H24 Cd3 Cl2 N4 O20'
_chemical_formula_weight         1144.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-05 deposited with the CCDC.    2019-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.306(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.880(9)
_cell_length_b                   12.209(9)
_cell_length_c                   14.708(12)
_cell_measurement_reflns_used    8142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.57
_cell_volume                     1865(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8676
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0333P)²+5.8097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3131
_reflns_number_total             3266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00933g2.cif
_cod_data_source_block           4(Cd)
_cod_database_code               7049626
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.831
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.64533(2) 0.40637(2) 0.03243(2) 0.01424(10) Uani 1 1 d . . .
Cd2 Cd 1.0000 0.5000 0.0000 0.02410(12) Uani 1 2 d S . P
Cl1 Cl 0.85467(9) 0.33159(8) 0.01050(8) 0.0332(2) Uani 1 1 d . . .
O1 O 0.4647(2) 0.4704(2) 0.08198(17) 0.0204(5) Uani 1 1 d . . .
O2 O 0.3919(3) 0.4924(2) 0.2103(2) 0.0319(7) Uani 1 1 d . . .
O3 O 0.7605(3) 0.0475(2) 0.37034(19) 0.0280(6) Uani 1 1 d . . .
O4 O 0.6276(3) 0.1229(2) 0.4477(2) 0.0346(7) Uani 1 1 d . . .
O5 O 0.8732(3) 0.0216(3) -0.1077(2) 0.0412(8) Uani 1 1 d . . .
H5 H 0.8907 0.0089 -0.1572 0.062 Uiso 1 1 calc R U .
O6 O 0.7574(5) -0.1325(4) -0.1482(3) 0.0828(13) Uani 1 1 d . U .
O7 O 0.4779(3) -0.2596(2) 0.0540(2) 0.0377(7) Uani 1 1 d . . .
O8 O 0.4662(4) -0.1481(3) 0.1741(2) 0.0473(9) Uani 1 1 d . . .
H8 H 0.4052 -0.1875 0.1740 0.071 Uiso 1 1 calc R U .
O9 O 1.1208(4) 0.4727(4) 0.1583(3) 0.0610(11) Uani 1 1 d . . .
H9A H 1.1810 0.4296 0.1557 0.092 Uiso 1 1 d R U .
H9B H 1.0952 0.4491 0.2039 0.092 Uiso 1 1 d R U .
O10 O 0.2780(4) -0.2490(3) 0.2028(3) 0.0560(10) Uani 1 1 d . . .
H10A H 0.2196 -0.2006 0.1946 0.084 Uiso 1 1 d R U .
H10B H 0.2720 -0.2861 0.2502 0.084 Uiso 1 1 d R U .
N1 N 0.6339(3) 0.3088(2) 0.17362(19) 0.0153(6) Uani 1 1 d . . .
N2 N 0.6929(3) 0.2240(2) 0.23080(19) 0.0148(6) Uani 1 1 d . . .
C1 C 0.4609(3) 0.4454(3) 0.1667(2) 0.0170(7) Uani 1 1 d . . .
C2 C 0.5458(3) 0.3501(3) 0.2145(2) 0.0157(7) Uani 1 1 d . . .
C3 C 0.5491(3) 0.2909(3) 0.2983(2) 0.0191(7) Uani 1 1 d . . .
H3 H 0.4995 0.3033 0.3390 0.023 Uiso 1 1 calc R U .
C4 C 0.6430(3) 0.2100(3) 0.3067(2) 0.0161(7) Uani 1 1 d . . .
C5 C 0.6809(3) 0.1192(3) 0.3817(2) 0.0181(7) Uani 1 1 d . . .
C6 C 0.7964(3) 0.1621(3) 0.2044(2) 0.0153(6) Uani 1 1 d . . .
H6A H 0.8565 0.1326 0.2617 0.018 Uiso 1 1 calc R U .
H6B H 0.8434 0.2125 0.1759 0.018 Uiso 1 1 calc R U .
C7 C 0.7437(3) 0.0673(3) 0.1340(2) 0.0165(7) Uani 1 1 d . . .
C8 C 0.7925(4) 0.0508(3) 0.0559(3) 0.0214(7) Uani 1 1 d . . .
H8A H 0.8535 0.0989 0.0458 0.026 Uiso 1 1 calc R U .
C9 C 0.7491(4) -0.0389(3) -0.0072(3) 0.0259(8) Uani 1 1 d . . .
C10 C 0.6585(4) -0.1135(3) 0.0087(3) 0.0270(8) Uani 1 1 d . . .
H10 H 0.6316 -0.1731 -0.0316 0.032 Uiso 1 1 calc R U .
C11 C 0.6091(4) -0.0968(3) 0.0862(3) 0.0208(7) Uani 1 1 d . . .
C12 C 0.6506(4) -0.0061(3) 0.1481(3) 0.0216(7) Uani 1 1 d . . .
H12 H 0.6163 0.0051 0.1982 0.026 Uiso 1 1 calc R U .
C13 C 0.5104(4) -0.1758(3) 0.1027(3) 0.0240(8) Uani 1 1 d . . .
C14 C 0.7941(5) -0.0554(4) -0.0940(3) 0.0426(11) Uani 1 1 d . U .
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'
Cl Cl 0.1484 0.1585 '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
O3 Cd1 O1 90.19(11) 2_655 3_665
O3 Cd1 O7 170.39(10) 2_655 3_655
O1 Cd1 O7 90.80(12) 3_665 3_655
O3 Cd1 O1 79.68(10) 2_655 .
O1 Cd1 O1 73.60(10) 3_665 .
O7 Cd1 O1 91.44(11) 3_655 .
O3 Cd1 N1 87.85(11) 2_655 .
O1 Cd1 N1 142.69(9) 3_665 .
O7 Cd1 N1 85.57(11) 3_655 .
O1 Cd1 N1 69.40(9) . .
O3 Cd1 Cl1 95.61(9) 2_655 .
O1 Cd1 Cl1 115.35(7) 3_665 .
O7 Cd1 Cl1 92.60(10) 3_655 .
O1 Cd1 Cl1 170.11(6) . .
N1 Cd1 Cl1 101.92(7) . .
O4 Cd2 O4 180.00(13) 4_665 2_655
O4 Cd2 O9 88.66(14) 4_665 3_765
O4 Cd2 O9 91.34(14) 2_655 3_765
O4 Cd2 O9 91.34(14) 4_665 .
O4 Cd2 O9 88.66(14) 2_655 .
O9 Cd2 O9 180.0 3_765 .
O4 Cd2 Cl1 86.76(9) 4_665 .
O4 Cd2 Cl1 93.24(9) 2_655 .
O9 Cd2 Cl1 90.02(11) 3_765 .
O9 Cd2 Cl1 89.98(11) . .
O4 Cd2 Cl1 93.24(9) 4_665 3_765
O4 Cd2 Cl1 86.76(9) 2_655 3_765
O9 Cd2 Cl1 89.98(11) 3_765 3_765
O9 Cd2 Cl1 90.02(11) . 3_765
Cl1 Cd2 Cl1 180.0 . 3_765
Cd1 Cl1 Cd2 107.56(6) . .
C1 O1 Cd1 134.2(2) . 3_665
C1 O1 Cd1 118.3(2) . .
Cd1 O1 Cd1 106.40(10) 3_665 .
C5 O3 Cd1 129.2(2) . 2_645
C5 O4 Cd2 133.1(3) . 2_645
C14 O5 H5 109.5 . .
C13 O7 Cd1 162.5(3) . 3_655
C13 O8 H8 109.5 . .
Cd2 O9 H9A 104.9 . .
Cd2 O9 H9B 128.1 . .
H9A O9 H9B 105.3 . .
H10A O10 H10B 104.5 . .
N2 N1 C2 105.7(3) . .
N2 N1 Cd1 139.7(2) . .
C2 N1 Cd1 114.5(2) . .
N1 N2 C4 111.3(3) . .
N1 N2 C6 118.2(3) . .
C4 N2 C6 130.5(3) . .
O2 C1 O1 125.1(3) . .
O2 C1 C2 118.9(3) . .
O1 C1 C2 115.9(3) . .
N1 C2 C3 110.7(3) . .
N1 C2 C1 119.1(3) . .
C3 C2 C1 130.3(3) . .
C4 C3 C2 105.4(3) . .
C4 C3 H3 127.3 . .
C2 C3 H3 127.3 . .
N2 C4 C3 106.9(3) . .
N2 C4 C5 125.6(3) . .
C3 C4 C5 127.4(3) . .
O4 C5 O3 127.3(3) . .
O4 C5 C4 116.0(3) . .
O3 C5 C4 116.7(3) . .
N2 C6 C7 113.2(3) . .
N2 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
N2 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
C12 C7 C8 119.2(3) . .
C12 C7 C6 121.1(3) . .
C8 C7 C6 119.7(3) . .
C7 C8 C9 120.4(3) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C10 C9 C8 120.1(3) . .
C10 C9 C14 118.1(4) . .
C8 C9 C14 121.7(4) . .
C9 C10 C11 119.5(3) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C11 C12 120.4(3) . .
C10 C11 C13 119.7(3) . .
C12 C11 C13 119.9(3) . .
C7 C12 C11 120.3(3) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
O7 C13 O8 124.2(4) . .
O7 C13 C11 121.7(3) . .
O8 C13 C11 114.0(3) . .
O6 C14 O5 123.2(4) . .
O6 C14 C9 121.9(5) . .
O5 C14 C9 114.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.279(3) 2_655
Cd1 O1 2.309(3) 3_665
Cd1 O7 2.368(3) 3_655
Cd1 O1 2.420(3) .
Cd1 N1 2.429(3) .
Cd1 Cl1 2.5617(19) .
Cd2 O4 2.325(3) 4_665
Cd2 O4 2.325(3) 2_655
Cd2 O9 2.332(4) 3_765
Cd2 O9 2.332(4) .
Cd2 Cl1 2.6262(17) .
Cd2 Cl1 2.6263(17) 3_765
O1 C1 1.295(4) .
O1 Cd1 2.309(3) 3_665
O2 C1 1.262(4) .
O3 C5 1.277(5) .
O3 Cd1 2.279(3) 2_645
O4 C5 1.271(4) .
O4 Cd2 2.325(3) 2_645
O5 C14 1.329(6) .
O5 H5 0.8200 .
O6 C14 1.221(6) .
O7 C13 1.240(5) .
O7 Cd1 2.368(3) 3_655
O8 C13 1.322(5) .
O8 H8 0.8200 .
O9 H9A 0.8500 .
O9 H9B 0.8500 .
O10 H10A 0.8500 .
O10 H10B 0.8500 .
N1 N2 1.367(4) .
N1 C2 1.371(4) .
N2 C4 1.390(4) .
N2 C6 1.501(4) .
C1 C2 1.521(5) .
C2 C3 1.420(5) .
C3 C4 1.400(5) .
C3 H3 0.9300 .
C4 C5 1.531(5) .
C6 C7 1.545(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.413(5) .
C7 C8 1.416(5) .
C8 C9 1.422(5) .
C8 H8A 0.9300 .
C9 C10 1.411(6) .
C9 C14 1.512(5) .
C10 C11 1.412(5) .
C10 H10 0.9300 .
C11 C12 1.420(5) .
C11 C13 1.516(5) .
C12 H12 0.9300 .
