#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/10/4311061.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_4311061
loop_
_publ_author_name
'Xiangru Meng'
'Yinglin Song'
'Hongwei Hou'
'Huayun Han'
'Bo Xiao'
'Yaoting Fan'
'Yu Zhu'
_publ_section_title
;
 Hydrothermal Syntheses, Crystal Structures, and Characteristics of a
 Series of Cd-btx Coordination Polymers (btx =
 1,4-Bis(triazol-1-ylmethyl)benzene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3528
_journal_page_last               3536
_journal_paper_doi               10.1021/ic0354670
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C24 H24 Cd Cl2 N12'
_chemical_formula_weight         663.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6765(15)
_cell_length_b                   21.895(4)
_cell_length_c                   8.9479(18)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     1420.0(5)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3956
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.8413
_exptl_absorpt_correction_T_min  0.7750
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0217
_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)+(0.0269P)²+0.4274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                2078
_reflns_number_total             2226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354670si20040217_122358_2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4311061
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.0000 0.03199(9) Uani 1 2 d S . .
Cl1 Cl 0.34813(8) 0.52564(3) 0.16234(7) 0.04225(16) Uani 1 1 d . . .
N1 N 0.0403(3) 0.54625(9) -0.2242(2) 0.0408(5) Uani 1 1 d . . .
N2 N -0.0070(3) 0.57856(12) -0.4727(3) 0.0584(7) Uani 1 1 d . . .
N3 N 0.1753(3) 0.57449(9) -0.3911(2) 0.0374(5) Uani 1 1 d . . .
N4 N 0.7698(3) 0.84811(9) -0.2944(2) 0.0377(5) Uani 1 1 d . . .
N5 N 0.9237(3) 0.81795(10) -0.2955(3) 0.0499(6) Uani 1 1 d . . .
N6 N 0.9028(3) 0.90865(9) -0.4154(2) 0.0378(5) Uani 1 1 d . . .
C1 C -0.0808(4) 0.56080(13) -0.3660(3) 0.0531(7) Uani 1 1 d . . .
H1A H -0.2077 0.5585 -0.3876 0.064 Uiso 1 1 calc R . .
C2 C 0.2006(3) 0.55533(11) -0.2455(3) 0.0407(6) Uani 1 1 d . . .
H2B H 0.3151 0.5491 -0.1688 0.049 Uiso 1 1 calc R . .
C3 C 0.3158(4) 0.59055(12) -0.4631(3) 0.0466(6) Uani 1 1 d . . .
H3A H 0.2591 0.5924 -0.5772 0.056 Uiso 1 1 calc R . .
H3B H 0.4100 0.5591 -0.4387 0.056 Uiso 1 1 calc R . .
C4 C 0.4047(3) 0.65154(11) -0.4027(3) 0.0383(6) Uani 1 1 d . . .
C5 C 0.3311(4) 0.70572(13) -0.4736(3) 0.0507(7) Uani 1 1 d . . .
H5B H 0.2264 0.7052 -0.5633 0.061 Uiso 1 1 calc R . .
C6 C 0.4109(4) 0.76085(13) -0.4132(4) 0.0516(7) Uani 1 1 d . . .
H6B H 0.3597 0.7970 -0.4631 0.062 Uiso 1 1 calc R . .
C7 C 0.5646(3) 0.76299(12) -0.2806(3) 0.0411(6) Uani 1 1 d . . .
C8 C 0.6386(4) 0.70896(13) -0.2112(4) 0.0578(8) Uani 1 1 d . . .
H8A H 0.7437 0.7095 -0.1219 0.069 Uiso 1 1 calc R . .
C9 C 0.5601(4) 0.65364(13) -0.2714(3) 0.0536(7) Uani 1 1 d . . .
H9A H 0.6129 0.6175 -0.2225 0.064 Uiso 1 1 calc R . .
C10 C 0.6491(4) 0.82328(13) -0.2119(3) 0.0520(7) Uani 1 1 d . . .
H10A H 0.5514 0.8523 -0.2188 0.062 Uiso 1 1 calc R . .
H10B H 0.7199 0.8177 -0.1009 0.062 Uiso 1 1 calc R . .
C11 C 0.9979(3) 0.85658(12) -0.3693(3) 0.0441(6) Uani 1 1 d . . .
H11A H 1.1077 0.8485 -0.3881 0.053 Uiso 1 1 calc R . .
C12 C 0.7604(3) 0.90141(11) -0.3648(3) 0.0391(6) Uani 1 1 d . . .
H12A H 0.6669 0.9299 -0.3773 0.047 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'
Cl Cl 0.1484 0.1585 '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
N6 Cd1 N6 180.00(9) 2_644 4_476 ?
N6 Cd1 N1 86.94(7) 2_644 . ?
N6 Cd1 N1 93.06(7) 4_476 . ?
N6 Cd1 N1 93.06(7) 2_644 3_565 ?
N6 Cd1 N1 86.94(7) 4_476 3_565 ?
N1 Cd1 N1 180.00(10) . 3_565 ?
N6 Cd1 Cl1 89.25(5) 2_644 . ?
N6 Cd1 Cl1 90.75(5) 4_476 . ?
N1 Cd1 Cl1 89.09(6) . . ?
N1 Cd1 Cl1 90.91(6) 3_565 . ?
N6 Cd1 Cl1 90.75(5) 2_644 3_565 ?
N6 Cd1 Cl1 89.25(5) 4_476 3_565 ?
N1 Cd1 Cl1 90.91(6) . 3_565 ?
N1 Cd1 Cl1 89.09(6) 3_565 3_565 ?
Cl1 Cd1 Cl1 180.0 . 3_565 ?
C2 N1 C1 102.5(2) . . ?
C2 N1 Cd1 125.25(17) . . ?
C1 N1 Cd1 131.52(16) . . ?
C1 N2 N3 101.8(2) . . ?
C2 N3 N2 110.07(19) . . ?
C2 N3 C3 128.2(2) . . ?
N2 N3 C3 121.8(2) . . ?
C12 N4 N5 109.77(19) . . ?
C12 N4 C10 128.7(2) . . ?
N5 N4 C10 121.3(2) . . ?
C11 N5 N4 102.3(2) . . ?
C12 N6 C11 102.7(2) . . ?
C12 N6 Cd1 126.80(16) . 2_654 ?
C11 N6 Cd1 128.64(15) . 2_654 ?
N2 C1 N1 115.2(2) . . ?
N1 C2 N3 110.4(2) . . ?
N3 C3 C4 111.34(19) . . ?
C9 C4 C5 118.4(2) . . ?
C9 C4 C3 119.8(2) . . ?
C5 C4 C3 121.8(2) . . ?
C4 C5 C6 120.7(3) . . ?
C7 C6 C5 120.9(3) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C10 120.8(2) . . ?
C6 C7 C10 120.9(2) . . ?
C7 C8 C9 121.2(3) . . ?
C4 C9 C8 120.5(3) . . ?
N4 C10 C7 112.2(2) . . ?
N5 C11 N6 114.8(2) . . ?
N4 C12 N6 110.4(2) . . ?
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 N6 2.3457(19) 2_644 ?
Cd1 N6 2.3457(19) 4_476 ?
Cd1 N1 2.3571(19) . ?
Cd1 N1 2.3571(19) 3_565 ?
Cd1 Cl1 2.6476(10) . ?
Cd1 Cl1 2.6476(10) 3_565 ?
N1 C2 1.320(3) . ?
N1 C1 1.341(3) . ?
N2 C1 1.319(3) . ?
N2 N3 1.351(3) . ?
N3 C2 1.321(3) . ?
N3 C3 1.470(3) . ?
N4 C12 1.317(3) . ?
N4 N5 1.357(3) . ?
N4 C10 1.466(3) . ?
N5 C11 1.313(3) . ?
N6 C12 1.323(3) . ?
N6 C11 1.343(3) . ?
N6 Cd1 2.3457(19) 2_654 ?
C3 C4 1.516(3) . ?
C4 C9 1.372(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.381(4) . ?
C6 C7 1.371(4) . ?
C7 C8 1.370(4) . ?
C7 C10 1.510(4) . ?
C8 C9 1.381(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Cd1 N1 C2 -68.6(2) 2_644 . . . ?
N6 Cd1 N1 C2 111.4(2) 4_476 . . . ?
N1 Cd1 N1 C2 -140(88) 3_565 . . . ?
Cl1 Cd1 N1 C2 20.7(2) . . . . ?
Cl1 Cd1 N1 C2 -159.3(2) 3_565 . . . ?
N6 Cd1 N1 C1 99.8(2) 2_644 . . . ?
N6 Cd1 N1 C1 -80.2(2) 4_476 . . . ?
N1 Cd1 N1 C1 28(88) 3_565 . . . ?
Cl1 Cd1 N1 C1 -170.9(2) . . . . ?
Cl1 Cd1 N1 C1 9.1(2) 3_565 . . . ?
C1 N2 N3 C2 -0.1(3) . . . . ?
C1 N2 N3 C3 -179.6(2) . . . . ?
C12 N4 N5 C11 -0.1(3) . . . . ?
C10 N4 N5 C11 -175.5(2) . . . . ?
N3 N2 C1 N1 0.3(3) . . . . ?
C2 N1 C1 N2 -0.4(3) . . . . ?
Cd1 N1 C1 N2 -170.77(19) . . . . ?
C1 N1 C2 N3 0.4(3) . . . . ?
Cd1 N1 C2 N3 171.51(15) . . . . ?
N2 N3 C2 N1 -0.2(3) . . . . ?
C3 N3 C2 N1 179.3(2) . . . . ?
C2 N3 C3 C4 -74.2(3) . . . . ?
N2 N3 C3 C4 105.2(3) . . . . ?
N3 C3 C4 C9 90.6(3) . . . . ?
N3 C3 C4 C5 -87.6(3) . . . . ?
C9 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C6 177.7(2) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C5 C6 C7 C10 -178.4(2) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C10 C7 C8 C9 178.7(3) . . . . ?
C5 C4 C9 C8 0.8(4) . . . . ?
C3 C4 C9 C8 -177.5(3) . . . . ?
C7 C8 C9 C4 -0.2(5) . . . . ?
C12 N4 C10 C7 123.2(3) . . . . ?
N5 N4 C10 C7 -62.5(3) . . . . ?
C8 C7 C10 N4 98.6(3) . . . . ?
C6 C7 C10 N4 -82.0(3) . . . . ?
N4 N5 C11 N6 -0.2(3) . . . . ?
C12 N6 C11 N5 0.5(3) . . . . ?
Cd1 N6 C11 N5 165.51(17) 2_654 . . . ?
N5 N4 C12 N6 0.5(3) . . . . ?
C10 N4 C12 N6 175.3(2) . . . . ?
C11 N6 C12 N4 -0.6(3) . . . . ?
Cd1 N6 C12 N4 -165.95(16) 2_654 . . . ?
