The crystal growth and properties of novel magnetic double molybdate RbFe5(MoO4)7 with mixed Fe3+/Fe2+ states and 1D negative thermal expansion
Chimitova, O. D.; Bazarov, B. G.; Bazarova, J. G.; Atuchin, V. V.; Azmi, R.; Sarapulova, A. E.; Mikhailova, D.; Balachandran, G.; Fiedler, A.; Geckle, U.; Prots, Yu.; Komarek, A. C.; Gavrilova, T. A.; Prosvirin, I. P.; Yang, Yi; Lin, Zheshuai; Knapp, M.; Ehrenberg, H.; CrystEngComm 23 (2021) 3297–3307; doi:10.1039/D1CE00118C

data_7242663
_publ_section_title
;
 The crystal growth and properties of novel magnetic double molybdate
 RbFe5(MoO4)7 with mixed Fe3+/Fe2+ states and 1D negative thermal
 expansion
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3297
_journal_page_last               3307
_journal_paper_doi               10.1039/D1CE00118C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'Fe5 Mo7 O28 Rb'
_chemical_formula_weight         1484.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-03-23T12:00:00-00:00
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-03-25 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.1896(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8987(4)
_cell_length_b                   21.2912(12)
_cell_length_c                   8.6833(5)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      3.48
_cell_volume                     1246.66(12)
_computing_data_collection       'APEX3 (Bruker, 2011)'
_computing_data_reduction        'APEX3 (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
;
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Photon 100 CMOS'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            93516
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         32.93
_diffrn_reflns_theta_min         2.39
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    8.26
_exptl_absorpt_correction_T_max  0.6428
_exptl_absorpt_correction_T_min  0.3386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Crystallogr. A51, 33-38'
_exptl_crystal_colour            maroon
_exptl_crystal_colour_lustre     dull
_exptl_crystal_density_diffrn    3.95
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1370
_exptl_crystal_recrystallization_method
'Flux method in the vacuum-sealed ampoule'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.132
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+2.5962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0345
_reflns_number_gt                4446
_reflns_number_total             4784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00118c2.cif
_cod_data_source_block           DM4_RbFe5Mo7O28
_cod_depositor_comments          'Adding full bibliography for 7242663.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'Fe5 Mo7 O28 Rb1'
_cod_database_code               7242663
_shelx_res_checksum              24402