Structure and Magnetism of the Quasi-1-d K4Cu(MoO4)3 and the Structure of K4Zn(MoO4)3
Melissa C. Menard; Rieko Ishii; Satoru Nakatsuji; Julia Y. Chan; Inorganic Chemistry 50 (2011) 8767–8773; doi:10.1021/ic200476n

data_4326206
_publ_section_title
;
 Structure and Magnetism of the Quasi-1-d K4Cu(MoO4)3 and the Structure of
 K4Zn(MoO4)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8767
_journal_page_last               8773
_journal_paper_doi               10.1021/ic200476n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Mo3 O11 Zn, 2(O0.50), 4(K) '
_chemical_formula_sum            'K4 Mo3 O12 Zn'
_chemical_formula_weight         701.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   10.6880(10)
_cell_length_b                   22.0220(10)
_cell_length_c                   6.1050(10)
_cell_measurement_reflns_used    2160
_cell_measurement_temperature    390(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.0
_cell_volume                     1436.9(3)
_computing_cell_refinement
'Denzo and Scalepack(Otowinowski & Minor1997)'
_computing_data_collection       'COLLECT (Nonius 1999)'
_computing_data_reduction
'Denzo and Scalepack(Otowinowski & Minor1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      390(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3843
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.414
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_correction_T_min  0.8544
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'HKL Scalepack (Otowinowski & Minor1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.243
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.312
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.0008(2)
_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   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+3.9124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                1600
_reflns_number_total             2160
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic200476n_si_003.cif
_cod_data_source_block           mm87
_cod_database_code               4326206