A new copper(II) arsenate, Na2Cu3(AsO3OH)4·4H2O containing discrete [Cu3O12]18− units: Synthesis, crystal structure and magnetic properties
Đorđević, Tamara; Karanović, Ljiljana; Jagličić, Zvonko; Journal of Solid State Chemistry 265 (2018) 55–63; doi:10.1016/j.jssc.2018.05.024

data_1560992
_publ_section_title
;
 A new copper(II) arsenate, Na2Cu3(AsO3OH)4&#x00B7;4H2O containing
 discrete [Cu3O12]18&#x2212; units: Synthesis, crystal structure and
 magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              55
_journal_page_last               63
_journal_paper_doi               10.1016/j.jssc.2018.05.024
_journal_volume                  265
_journal_year                    2018
_chemical_formula_sum            'As2 Cu1.5 H4 Na O9'
_chemical_formula_weight         416.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.63(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7089(17)
_cell_length_b                   9.7452(19)
_cell_length_c                   9.3353(19)
_cell_measurement_reflns_used    6788
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      0.407
_cell_volume                     791.5(3)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski and Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski <i>et al</i>., 2003)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa CCD single-crystal four-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.135
_diffrn_reflns_theta_min         2.341
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.443
_exptl_absorpt_correction_T_max  0.6365
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.7676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0636
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2487
_reflns_number_total             3013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-265-55.cif
_cod_data_source_block           1
_cod_original_cell_volume        791.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'As2 Cu1.50 H4 Na O9'
_cod_database_code               1560992
_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.636
_shelx_res_checksum              89089
_shelx_hkl_checksum              6549