#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:46:32 +0100 (jue 28 de nov de 2019) $
#$Revision: 244574 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/91/7239150.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_7239150
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 Ho N6 O14'
_chemical_formula_weight         743.70
_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                 103.437(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5691(17)
_cell_length_b                   6.7563(9)
_cell_length_c                   12.088(2)
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3531
_cell_measurement_theta_min      3.0089
_cell_volume                     919.0(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    6.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CRYSALISPRO
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.465
_refine_diff_density_min         -2.166
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0460
_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)+(0.0267P)²+10.9587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                1521
_reflns_number_total             1617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43118e.txt
_cod_data_source_block           4-Ho
_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.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

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               7239150
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
C1 C 0.1516(7) 0.2050(15) 0.1883(9) 0.024(2) Uani 1 1 d .
C2 C 0.2615(7) 0.1457(13) 0.2764(7) 0.0110(17) Uani 1 1 d .
C3 C 0.3819(7) 0.1764(13) 0.2864(7) 0.0108(17) Uani 1 1 d .
C4 C 0.4623(7) 0.2624(13) 0.2183(7) 0.0113(18) Uani 1 1 d U
Cl1 Cl 0.2500 -0.3752(5) 0.5000 0.0207(7) Uani 1 2 d S
Cu1 Cu 0.11249(8) -0.10094(17) 0.41109(9) 0.0164(3) Uani 1 1 d .
Ho1 Ho 0.2500 0.48838(8) 0.0000 0.00938(18) Uani 1 2 d S
N1 N 0.2510(6) 0.0514(11) 0.3723(6) 0.0139(16) Uani 1 1 d .
N2 N 0.3590(6) 0.0266(11) 0.4374(6) 0.0121(15) Uani 1 1 d U
N3 N 0.4386(6) 0.1018(11) 0.3877(6) 0.0112(15) Uani 1 1 d .
O1 O 0.1677(5) 0.2682(11) 0.0958(5) 0.0269(17) Uani 1 1 d .
O2 O 0.0540(5) 0.1834(10) 0.2134(5) 0.0220(15) Uani 1 1 d .
O3 O 0.4236(4) 0.3454(9) 0.1261(5) 0.0136(13) Uani 1 1 d .
O4 O 0.5730(5) 0.2388(9) 0.2640(5) 0.0152(13) Uani 1 1 d U
O5 O 0.4049(5) 0.7143(9) 0.0095(5) 0.0149(13) Uani 1 1 d .
H5A H 0.4448 0.6819 -0.0387 0.022 Uiso 1 1 d R
H5B H 0.3762 0.8296 -0.0058 0.022 Uiso 1 1 d R
O6 O 0.2736(5) 0.6476(11) 0.1839(5) 0.0261(16) Uani 1 1 d .
H6A H 0.2052 0.6523 0.2059 0.039 Uiso 1 1 d R
H6B H 0.3256 0.5823 0.2373 0.039 Uiso 1 1 d R
O7 O -0.0293(10) 0.3947(18) 0.3717(8) 0.077(4) Uani 1 1 d G
H7A H -0.0035 0.3542 0.3154 0.116 Uiso 1 1 d G
H7B H 0.0104 0.3412 0.4324 0.116 Uiso 1 1 d G
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'
Ho Ho -0.2175 4.6783 '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
O2 C1 O1 126.2(8) . .
O2 C1 C2 117.3(8) . .
O1 C1 C2 116.4(7) . .
N1 C2 C3 106.5(7) . .
N1 C2 C1 120.1(7) . .
C3 C2 C1 133.3(8) . .
N3 C3 C2 106.9(7) . .
N3 C3 C4 114.3(7) . .
C2 C3 C4 138.7(8) . .
O3 C4 O4 124.2(7) . .
O3 C4 C3 122.1(7) . .
O4 C4 C3 113.7(7) . .
Cu1 Cl1 Cu1 85.08(11) . 2_556
O4 Cu1 N3 81.6(2) 4 4
O4 Cu1 N2 175.3(3) 4 2_556
N3 Cu1 N2 94.5(3) 4 2_556
O4 Cu1 N1 93.5(3) 4 .
N3 Cu1 N1 142.9(3) 4 .
N2 Cu1 N1 91.2(3) 2_556 .
O4 Cu1 Cl1 91.63(19) 4 .
N3 Cu1 Cl1 125.7(2) 4 .
N2 Cu1 Cl1 88.4(2) 2_556 .
N1 Cu1 Cl1 91.0(2) . .
O1 Ho1 O1 96.3(4) 2 .
O1 Ho1 O5 92.6(2) 2 .
O1 Ho1 O5 145.6(2) . .
O1 Ho1 O5 145.6(2) 2 2
O1 Ho1 O5 92.6(2) . 2
O5 Ho1 O5 98.4(3) . 2
O1 Ho1 O3 70.7(2) 2 .
O1 Ho1 O3 78.4(2) . .
O5 Ho1 O3 73.4(2) . .
O5 Ho1 O3 143.7(2) 2 .
O1 Ho1 O3 78.4(2) 2 2
O1 Ho1 O3 70.7(2) . 2
O5 Ho1 O3 143.7(2) . 2
O5 Ho1 O3 73.4(2) 2 2
O3 Ho1 O3 133.0(3) . 2
O1 Ho1 O6 77.9(3) 2 2
O1 Ho1 O6 143.2(2) . 2
O5 Ho1 O6 71.2(2) . 2
O5 Ho1 O6 75.2(2) 2 2
O3 Ho1 O6 130.79(19) . 2
O3 Ho1 O6 72.5(2) 2 2
O1 Ho1 O6 143.2(2) 2 .
O1 Ho1 O6 77.9(3) . .
O5 Ho1 O6 75.2(2) . .
O5 Ho1 O6 71.2(2) 2 .
O3 Ho1 O6 72.5(2) . .
O3 Ho1 O6 130.79(19) 2 .
O6 Ho1 O6 127.4(3) 2 .
N2 N1 C2 108.0(6) . .
N2 N1 Cu1 118.7(5) . .
C2 N1 Cu1 131.6(5) . .
N3 N2 N1 110.1(7) . .
N3 N2 Cu1 127.4(5) . 2_556
N1 N2 Cu1 122.5(5) . 2_556
N2 N3 C3 108.4(6) . .
N2 N3 Cu1 137.4(6) . 4_655
C3 N3 Cu1 113.5(5) . 4_655
C1 O1 Ho1 149.6(7) . .
C4 O3 Ho1 145.4(5) . .
C4 O4 Cu1 116.6(5) . 4_655
Ho1 O5 H5A 109.2 . .
Ho1 O5 H5B 109.3 . .
H5A O5 H5B 109.5 . .
Ho1 O6 H6A 111.7 . .
Ho1 O6 H6B 110.9 . .
H6A O6 H6B 107.3 . .
H7A O7 H7B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.244(10) .
C1 O1 1.250(11) .
C1 C2 1.511(11) .
C2 N1 1.352(11) .
C2 C3 1.385(11) .
C3 N3 1.346(10) .
C3 C4 1.496(11) .
C4 O3 1.235(10) .
C4 O4 1.281(9) .
Cl1 Cu1 2.515(3) .
Cl1 Cu1 2.515(3) 2_556
Cu1 O4 1.965(6) 4
Cu1 N3 1.966(6) 4
Cu1 N2 1.981(7) 2_556
Cu1 N1 2.049(7) .
Ho1 O1 2.230(6) 2
Ho1 O1 2.230(6) .
Ho1 O5 2.337(6) .
Ho1 O5 2.337(5) 2
Ho1 O3 2.423(5) .
Ho1 O3 2.423(5) 2
Ho1 O6 2.428(6) 2
Ho1 O6 2.428(6) .
N1 N2 1.323(9) .
N2 N3 1.313(9) .
N2 Cu1 1.981(7) 2_556
N3 Cu1 1.966(6) 4_655
O4 Cu1 1.965(6) 4_655
O5 H5A 0.8504 .
O5 H5B 0.8503 .
O6 H6A 0.8919 .
O6 H6B 0.8906 .
O7 H7A 0.8500 .
O7 H7B 0.8501 .
