Low-Dimensional Structure and Magnetism of the Quantum Antiferromagnet Rb4Cu(MoO4)3 and the Structure of Rb4Zn(MoO4)3
Rieko Ishii; Dixie Gautreaux; Keisuke Onuma; Yo Machida; Yoshiteru Maeno; Satoru Nakatsuji; Julia Y. Chan; Journal of the American Chemical Society 132 (2010) 7055–7061; doi:10.1021/ja100077v

data_4102404
_publ_section_title
;
 Low-Dimensional Structure and Magnetism of the Quantum Antiferromagnet
 Rb4Cu(MoO4)3 and the Structure of Rb4Zn(MoO4)3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7055
_journal_page_last               7061
_journal_paper_doi               10.1021/ja100077v
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Mo3 O12 Rb4 Zn'
_chemical_formula_weight         887.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   ' '
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.485(2)
_cell_length_b                   10.8750(10)
_cell_length_c                   22.2660(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.45
_cell_volume                     3023.2(6)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ' \w scans \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8235
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.843
_exptl_absorpt_correction_T_max  0.4864
_exptl_absorpt_correction_T_min  0.2273
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    3.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate-shaped fragment'
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.495
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.000134(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+9.0735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                2922
_reflns_number_total             4419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja100077v_si_003.cif
_cod_data_source_block           dixie76
_cod_database_code               4102404