Field-induced slow magnetic relaxation in low-spin S = 1/2 mononuclear osmium(v) complexes.
Su, Qian-Qian; Fan, Kun; Huang, Xin-Da; Xiang, Jing; Cheng, Shun-Cheung; Ko, Chi-Chiu; Zheng, Li-Min; Kurmoo, Mohamedally; Lau, Tai-Chu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4084–4092; doi:10.1039/d0dt00295j

data_7703551
_publ_section_title
;
 Field-induced slow magnetic relaxation in low-spin S = 1/2 mononuclear
 osmium(v) complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4084
_journal_page_last               4092
_journal_paper_doi               10.1039/d0dt00295j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C44 H35 N7 O4 Os P'
_chemical_formula_weight         946.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-27 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.349(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7510(5)
_cell_length_b                   34.110(2)
_cell_length_c                   16.1795(12)
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      25.5730
_cell_measurement_theta_min      2.1980
_cell_volume                     4194.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector_area_resol_mean 10.5368
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16644
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.204
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         4.594
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7188
_refine_ls_number_restraints     1590
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1095P)^2^+79.2050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4876
_reflns_number_total             7188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00295j2.cif
_cod_data_source_block           exp_1610
_cod_depositor_comments
'Adding full bibliography for 7703550--7703551.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703551
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              42216