Ln(iii)-Containing polyoxomolybdates based on β-{Mo8O28}: microwave synthesis and optical and magnetic properties
Zhao, Yanxin; Chen, Shumin; Ji, Yanfang; Singh, Vikram; Ma, Pengtao; Lu, Jingkun; Niu, Jingyang; Wang, Jingping; CrystEngComm 21 (2019) 3627–; doi:10.1039/C9CE00229D

data_7232604
_publ_section_title
;
 Ln(iii)-Containing polyoxomolybdates based on \b-{Mo8O28}: microwave
 synthesis and optical and magnetic properties
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3627
_journal_paper_doi               10.1039/C9CE00229D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'Er2 Mo8 O37, 8(O)'
_chemical_formula_sum            'Er2 Mo8 O45'
_chemical_formula_weight         1822.04
_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_primary     dual
_audit_creation_date             2018-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-04 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.642(2)
_cell_angle_beta                 98.969(2)
_cell_angle_gamma                102.623(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2905(12)
_cell_length_b                   10.3007(13)
_cell_length_c                   10.7373(14)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.154
_cell_measurement_theta_min      2.728
_cell_volume                     989.4(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5117
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    6.758
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0766 before and 0.0356 after correction. The Ratio of minimum to maximum transmission is 0.6625. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0907P)^2^+3.1744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2860
_reflns_number_total             3493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00229d2.cif
_cod_data_source_block           mpt11184_0m
_cod_depositor_comments
'Adding full bibliography for 7232603--7232604.cif.'
_cod_database_code               7232604
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Others
 Fixed Sof: O9W(0.5) O10W(0.5)
;
_shelx_res_checksum              80582
_olex2_submission_special_instructions 'No special instructions were received'