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_4349763
_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         'C26 H21 Br Mn N5 O3, 0.24(H2 O)'
_chemical_formula_sum            'C26 H21.48 Br Mn N5 O3.24'
_chemical_formula_weight         590.59
_chemical_properties_physical    ', Light-sensitive'
_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   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-03-20
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                84.587(11)
_cell_angle_beta                 65.074(11)
_cell_angle_gamma                79.68(2)
_cell_formula_units_Z            2
_cell_length_a                   10.671(4)
_cell_length_b                   11.165(4)
_cell_length_c                   11.549(5)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.21
_cell_volume                     1227.3(8)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX3 ver. 2016.1-0 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30555
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.854
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.5881
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             597
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.251
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0372P)^2^+0.7200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4426
_reflns_number_total             4828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00390k2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1227.4(8)
_cod_database_code               4349763
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.528
_shelx_estimated_absorpt_t_max   0.607
_shelx_res_checksum              11822
_shelx_hkl_checksum              90594