Four 3d-4d heterometallic coordination polymers based on 1,2,3-triazole-4,5-dicarboxylate: Synthesis, structures, and magnetic properties
Ya-Guang Sun; Xin Gao; Gang Xiong; Wen-Hui Zong; Fu Ding; Zhen-He Xu; Shu-Ju Wang; Li-Xin You; Bao-Yi Ren; En-Jun Gao; Inorganica Chimica Acta  (2014) 497–502; doi:10.1016/j.ica.2013.09.039

data_1544049
_publ_section_title
;
 Four 3d-4d heterometallic coordination polymers based on
 1,2,3-triazole-4,5-dicarboxylate: Synthesis, structures, and magnetic
 properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              497
_journal_page_last               502
_journal_paper_doi               10.1016/j.ica.2013.09.039
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C20 H32 Ag Cu5 N14 O28'
_chemical_formula_weight         1342.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                74.46(3)
_cell_angle_beta                 85.99(3)
_cell_angle_gamma                80.87(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0220(14)
_cell_length_b                   9.2250(18)
_cell_length_c                   14.212(3)
_cell_measurement_reflns_used    3069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      1.488
_cell_volume                     875.4(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7409
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            0
_exptl_crystal_density_diffrn    2.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       0
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0588
_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/[\s^2^(Fo^2^)+(0.0919P)^2^+0.2255P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2519
_reflns_number_total             3069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2014-409B-497-502-4.cif
_cod_data_source_block           shelx-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.039' was changed to
'10.1016/j.ica.2013.09.039'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        875.3(3)
_cod_database_code               1544049
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.513