Synthesis and properties of a POM-based trinuclear copper(ii) triazole framework
Xu, Li; Lu, Ying; Huang, Liping; Li, Xiaohui; Wang, Shuang; Zhang, Zhong; Liu, Shuxia; RSC Advances 8 (2018) 2034–; doi:10.1039/C7RA12150D

data_7229938
_publ_section_title
;
 Synthesis and properties of a POM-based trinuclear copper(ii) triazole
 framework
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2034
_journal_paper_doi               10.1039/C7RA12150D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C12 H20 Cu6 Mo5 N18 O23'
_chemical_formula_weight         1645.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1prd50
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-30 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.837(4)
_cell_length_b                   17.886(5)
_cell_length_c                   23.754(6)
_cell_measurement_reflns_used    5989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.167
_cell_measurement_theta_min      5.126
_cell_volume                     7578(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       Omig
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2227
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43759
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         1.138
_exptl_absorpt_coefficient_mu    4.996
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.884
_exptl_crystal_description       block
_exptl_crystal_F_000             6285
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.798
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     387
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0815
_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^)+(0.0030P)^2^+266.6592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4877
_reflns_number_total             7002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra12150d2.cif
_cod_data_source_block           w
_cod_database_code               7229938
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.420
_shelx_estimated_absorpt_t_max   0.450
_shelx_res_checksum              462