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_4002943
_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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 115.502(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0628(7)
_cell_length_b                   16.667(2)
_cell_length_c                   6.4569(8)
_cell_measurement_reflns_used    5039
_cell_measurement_temperature    175(5)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.7028
_cell_volume                     588.89(12)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      175(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    4.340
_exptl_absorpt_correction_T_max  .7457
_exptl_absorpt_correction_T_min  .5936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.081
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.452
_refine_diff_density_min         -2.513
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0405P)^2^+7.3762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1422
_reflns_number_total             1464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b00416_si_001.cif
_cod_data_source_block           epsilon-MoCl5
_cod_original_cell_volume        588.88(12)
_cod_database_code               4002943
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.812
_shelx_res_checksum              35812
_shelx_hkl_checksum              12186