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_1564195
_publ_section_title
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 Impact of steric bulk on photoinduced ligand exchange reactions in Mn(I)
 photoCORMs
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_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            'C15 H12 Br Mn N2 O3'
_chemical_formula_weight         403.12
_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-2016/6
_cell_angle_alpha                73.446(4)
_cell_angle_beta                 89.536(4)
_cell_angle_gamma                79.143(4)
_cell_formula_units_Z            6
_cell_length_a                   7.8133(8)
_cell_length_b                   17.1490(15)
_cell_length_c                   17.9215(18)
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.37
_cell_volume                     2257.9(4)
_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 0.986
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            112390
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.523
_diffrn_reflns_theta_min         1.462
_exptl_absorpt_coefficient_mu    3.544
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.776
_exptl_crystal_size_mid          0.525
_exptl_crystal_size_min          0.424
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+1.3092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9711
_reflns_number_total             11324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            6-6-Me2bpy-Br.cif
_cod_data_source_block           6-6-Me2bpy-Br
_cod_depositor_comments
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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 
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_cod_database_code               1564195
_shelx_shelxl_version_number     2016/6