A new member of a class of rod-like Mn12 single molecule magnets using 2-(pyridine-2-ly)propan-2-ol
Yang, En-Che; Huang, Shi-Yi; Wernsdorfer, Wolfgang; Hong, Ling-Xuan; Damjanovic, Marko; Niekamp, Lukas; Lee, Gene-Hsiang; RSC Advances 9 (2019) 37740–; doi:10.1039/C9RA06280G

data_7235240
_publ_section_title
;
 A new member of a class of rod-like Mn12 single molecule magnets using
 2-(pyridine-2-ly)propan-2-ol
;
_journal_issue                   65
_journal_name_full               'RSC Advances'
_journal_page_first              37740
_journal_paper_doi               10.1039/C9RA06280G
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C115 H112 Mn12 N4 O39'
_chemical_formula_weight         2833.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-19 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                96.7381(6)
_cell_angle_beta                 103.1034(5)
_cell_angle_gamma                107.7821(6)
_cell_formula_units_Z            2
_cell_length_a                   15.8858(4)
_cell_length_b                   17.4589(4)
_cell_length_c                   27.1441(7)
_cell_measurement_reflns_used    39592
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.18
_cell_volume                     6839.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1632
_refine_ls_number_reflns         31323
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+7.4564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23627
_reflns_number_total             31323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra06280g2.cif
_cod_data_source_block           ic19479_sq
_cod_database_code               7235240
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              42266
_shelx_fab_checksum              1621