The CO release properties of κ2N1,N2Mn(i) tricarbonyl photoCORMs with tridentate benzimidazole coligands
Mansour, Ahmed M.; Friedrich, Alexandra; Inorganic Chemistry Frontiers 4 (2017) 1517–; doi:10.1039/C7QI00390K

data_4349764
_publ_section_title
;
 The CO release properties of \k2N1,N2Mn(i) tricarbonyl photoCORMs with
 tridentate benzimidazole coligands
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1517
_journal_paper_doi               10.1039/C7QI00390K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C22 H13 Br Mn N5 O3, C3 H6 O'
_chemical_formula_sum            'C25 H19 Br Mn N5 O4'
_chemical_formula_weight         588.30
_chemical_properties_physical    ', Light-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-12-19
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.855(11)
_cell_length_b                   6.950(3)
_cell_length_c                   25.152(9)
_cell_measurement_reflns_used    9265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.54
_cell_volume                     4832(3)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.947
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_recrystallization_method
'recrystallised from acetone by evaporation'
_exptl_crystal_size_max          0.659
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4772
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+14.2008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4150
_reflns_number_total             4772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00390k2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4349764
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.320
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              42527
_shelx_hkl_checksum              91905