Ferromagnetic Spin-1/2 Dimers with Strong Anisotropy in MoCl5
McGuire, Michael A.; Pandey, Tribhuwan; Mu, Sai; Parker, David S.; Chemistry of Materials 31 (2019) 2952–; doi:10.1021/acs.chemmater.9b00416

data_4002942
_publ_section_title
;
 Ferromagnetic Spin-1/2 Dimers with Strong Anisotropy in MoCl5
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2952
_journal_paper_doi               10.1021/acs.chemmater.9b00416
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Cl10 Mo2'
_chemical_formula_sum            'Cl5 Mo'
_chemical_formula_weight         273.19
_chemical_name_common            'molybdenum pentachloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90.212(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.9067(14)
_cell_length_b                   17.6050(14)
_cell_length_c                   5.7065(5)
_cell_measurement_reflns_used    3929
_cell_measurement_temperature    175(5)
_cell_measurement_theta_max      28.2240
_cell_measurement_theta_min      2.3142
_cell_volume                     1798.9(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      175(5)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Apex'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10552
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.275
_exptl_absorpt_coefficient_mu    4.262
_exptl_absorpt_correction_T_max  .7457
_exptl_absorpt_correction_T_min  .5664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.026
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.020
_refine_diff_density_max         5.838
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1589
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b00416_si_001.cif
_cod_data_source_block           alpha-MoCl5
_cod_database_code               4002942
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              37761
_shelx_hkl_checksum              71610