#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:46:32 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/91/7239148.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_7239148
loop_
_publ_author_name
'Zou, Ji-Yong'
'Xu, Na'
'Shi, Wei'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
'Cheng, Peng'
_publ_section_title
;
 A new family of 3d--4f heterometallic coordination polymers assembled
 with 1H-1,2,3-triazole-4,5-dicarboxylic acid: syntheses, structures and
 magnetic properties
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              21511
_journal_paper_doi               10.1039/c3ra43118e
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C8 H12 Cl Cu2 N6 O14 Tb'
_chemical_formula_weight         737.65
_space_group_IT_number           13
_space_group_name_Hall           '-P 2ya'
_space_group_name_H-M_alt        'P 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/a 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                 103.834(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6342(4)
_cell_length_b                   6.8158(3)
_cell_length_c                   12.1505(4)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1076
_cell_measurement_theta_min      2.9827
_cell_volume                     935.54(6)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    6.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         10.090
_refine_diff_density_min         -2.142
_refine_diff_density_rms         0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0936
_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)+(0.1491P)²+69.5422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2699
_reflns_number_gt                1436
_reflns_number_total             1641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43118e.txt
_cod_data_source_block           2-Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2/a
_cod_database_code               7239148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, -y, 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
Tb1 Tb 0.2500 0.01189(17) 0.0000 0.0135(5) Uani 1 2 d S
Cu2 Cu 0.6086(2) 0.4021(5) 0.4111(2) 0.0345(8) Uani 1 1 d .
Cl1 Cl 0.7500 0.1262(13) 0.5000 0.053(2) Uani 1 2 d S
N3 N 0.4368(15) 0.408(3) 0.3860(14) 0.030(4) Uani 1 1 d .
O4 O 0.5682(12) 0.265(2) 0.2638(13) 0.033(4) Uani 1 1 d .
O1 O 0.0553(13) 0.315(3) 0.2163(14) 0.041(4) Uani 1 1 d U
O3 O 0.4209(13) 0.159(3) 0.1271(13) 0.041(4) Uani 1 1 d .
C1 C 0.153(2) 0.294(4) 0.194(2) 0.039(5) Uani 1 1 d U
C2 C 0.2610(17) 0.350(3) 0.2785(16) 0.023(4) Uani 1 1 d .
C4 C 0.459(2) 0.242(3) 0.2179(18) 0.033(5) Uani 1 1 d .
C3 C 0.3816(16) 0.329(3) 0.2840(17) 0.023(4) Uani 1 1 d .
N2 N 0.3593(13) 0.477(2) 0.4361(13) 0.014(3) Uani 1 1 d U
N1 N 0.2527(14) 0.443(3) 0.3746(14) 0.023(3) Uani 1 1 d U
O5 O 0.4058(13) -0.214(2) 0.0082(14) 0.039(4) Uani 1 1 d .
H5A H 0.4032 -0.2674 -0.0594 0.058 Uiso 1 1 d R
H5B H 0.4018 -0.3120 0.0557 0.058 Uiso 1 1 d R
O2 O 0.1646(16) 0.231(3) 0.0990(16) 0.054(5) Uani 1 1 d U
O6 O 0.276(2) -0.143(3) 0.1869(15) 0.061(6) Uani 1 1 d .
H6A H 0.3260 -0.2574 0.1989 0.092 Uiso 1 1 d R
H6B H 0.2035 -0.1870 0.2013 0.092 Uiso 1 1 d R
O7 O 0.531(3) 0.104(5) 0.625(3) 0.037(7) Uani 0.50 1 d PU
O8 O 0.501(2) 0.124(4) 0.502(2) 0.025(6) Uani 0.50 1 d PU
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Tb Tb -0.1723 4.1537 '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
O2 Tb1 O2 98.5(10) 2 .
O2 Tb1 O5 146.0(6) 2 2
O2 Tb1 O5 91.3(6) . 2
O2 Tb1 O5 91.3(6) 2 .
O2 Tb1 O5 146.0(6) . .
O5 Tb1 O5 98.6(8) 2 .
O2 Tb1 O3 70.8(6) 2 .
O2 Tb1 O3 77.8(6) . .
O5 Tb1 O3 143.2(6) 2 .
O5 Tb1 O3 74.9(6) . .
O2 Tb1 O3 77.8(6) 2 2
O2 Tb1 O3 70.8(6) . 2
O5 Tb1 O3 74.9(6) 2 2
O5 Tb1 O3 143.2(6) . 2
O3 Tb1 O3 131.1(9) . 2
O2 Tb1 O6 76.6(7) 2 2
O2 Tb1 O6 142.4(7) . 2
O5 Tb1 O6 75.9(7) 2 2
O5 Tb1 O6 71.6(6) . 2
O3 Tb1 O6 131.9(6) . 2
O3 Tb1 O6 71.7(6) 2 2
O2 Tb1 O6 142.4(7) 2 .
O2 Tb1 O6 76.6(7) . .
O5 Tb1 O6 71.6(6) 2 .
O5 Tb1 O6 75.9(7) . .
O3 Tb1 O6 71.8(6) . .
O3 Tb1 O6 131.9(6) 2 .
O6 Tb1 O6 129.2(10) 2 .
N3 Cu2 O4 81.7(6) . .
N3 Cu2 N2 95.4(7) . 3_666
O4 Cu2 N2 175.1(6) . 3_666
N3 Cu2 N1 142.3(8) . 4_665
O4 Cu2 N1 94.3(6) . 4_665
N2 Cu2 N1 90.4(6) 3_666 4_665
N3 Cu2 Cl1 127.8(6) . .
O4 Cu2 Cl1 91.4(5) . .
N2 Cu2 Cl1 87.3(4) 3_666 .
N1 Cu2 Cl1 89.6(5) 4_665 .
Cu2 Cl1 Cu2 85.5(3) 2_656 .
N2 N3 C3 110.0(16) . .
N2 N3 Cu2 137.8(13) . .
C3 N3 Cu2 112.1(13) . .
C4 O4 Cu2 117.0(12) . .
C4 O3 Tb1 145.9(14) . .
O1 C1 O2 123(2) . .
O1 C1 C2 120(2) . .
O2 C1 C2 117(2) . .
N1 C2 C3 106.5(17) . .
N1 C2 C1 119.8(18) . .
C3 C2 C1 133.7(18) . .
O3 C4 O4 124(2) . .
O3 C4 C3 123(2) . .
O4 C4 C3 112.9(18) . .
N3 C3 C2 104.6(17) . .
N3 C3 C4 116.2(17) . .
C2 C3 C4 139.1(19) . .
N3 N2 N1 110.0(15) . .
N3 N2 Cu2 126.6(12) . 3_666
N1 N2 Cu2 123.3(12) . 3_666
N2 N1 C2 108.8(15) . .
N2 N1 Cu2 119.0(12) . 4_565
C2 N1 Cu2 129.7(14) . 4_565
Tb1 O5 H5A 111.7 . .
Tb1 O5 H5B 110.9 . .
H5A O5 H5B 107.3 . .
C1 O2 Tb1 148.6(17) . .
Tb1 O6 H6A 115.2 . .
Tb1 O6 H6B 112.7 . .
H6A O6 H6B 104.0 . .
O7 O8 O8 86(2) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.289(18) 2
Tb1 O2 2.289(18) .
Tb1 O5 2.363(14) 2
Tb1 O5 2.363(14) .
Tb1 O3 2.424(15) .
Tb1 O3 2.424(15) 2
Tb1 O6 2.456(17) 2
Tb1 O6 2.456(17) .
Cu2 N3 1.950(17) .
Cu2 O4 1.973(14) .
Cu2 N2 1.984(15) 3_666
Cu2 N1 2.114(16) 4_665
Cu2 Cl1 2.561(7) .
Cl1 Cu2 2.561(7) 2_656
N3 N2 1.29(2) .
N3 C3 1.36(3) .
O4 C4 1.27(3) .
O1 C1 1.24(3) .
O3 C4 1.22(3) .
C1 O2 1.27(3) .
C1 C2 1.47(3) .
C2 N1 1.35(2) .
C2 C3 1.40(3) .
C4 C3 1.47(3) .
N2 N1 1.31(2) .
N2 Cu2 1.984(15) 3_666
N1 Cu2 2.114(16) 4_565
O5 H5A 0.8918 .
O5 H5B 0.8903 .
O6 H6A 0.9637 .
O6 H6B 0.9527 .
O7 O8 1.46(4) .
O8 O8 1.69(6) 3_656
