Impact of steric bulk on photoinduced ligand exchange reactions in Mn(I) photoCORMs
Pordel, Shabnam; Schrage, Briana R.; Ziegler, Christopher J.; White, Jessica K.; Inorganica Chimica Acta 511 (2020) 119845–; doi:10.1016/j.ica.2020.119845

data_1564194
_publ_section_title
;
 Impact of steric bulk on photoinduced ligand exchange reactions in Mn(I)
 photoCORMs
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119845
_journal_paper_doi               10.1016/j.ica.2020.119845
_journal_volume                  511
_journal_year                    2020
_chemical_formula_sum            'C21 H17 F3 Mn N3 O6 S'
_chemical_formula_weight         551.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.620(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.186(3)
_cell_length_b                   11.931(3)
_cell_length_c                   15.609(3)
_cell_measurement_reflns_used    3496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.15
_cell_volume                     2262.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2372
_diffrn_reflns_av_unetI/netI     0.2503
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52272
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.632
_diffrn_reflns_theta_min         1.309
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.125
_refine_diff_density_max         3.230
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.255
_refine_ls_abs_structure_details
; 
 Flack x determined using 1790 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_coef       0.029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         11373
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.2234
_refine_ls_R_factor_gt           0.1364
_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^)+(0.1865P)^2^+26.0170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3382
_refine_ls_wR_factor_ref         0.3836
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                6123
_reflns_number_total             11373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4-4-Me2bpy-py.cif
_cod_data_source_block           4-4-Me2bpy-py
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        2261.8(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1564194
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              66972
_shelx_hkl_checksum              27395