Synthesis, characterization and photoinduced CO-release by manganese(i) complexes
Amorim, André L.; Guerreiro, Ana; Glitz, Vinícius A.; Coimbra, Daniel F.; Bortoluzzi, Adailton J.; Caramori, Giovanni F.; Braga, Antonio L.; Neves, Ademir; Bernardes, Gonçalo J. L.; Peralta, Rosely A.; New Journal of Chemistry 44 (2020) 10892–10901; doi:10.1039/D0NJ02260H

data_7059660
_publ_section_title
;
 Synthesis, characterization and photoinduced CO-release by manganese(i)
 complexes
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10892
_journal_page_last               10901
_journal_paper_doi               10.1039/D0NJ02260H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C16 H15 Br Mn N3 O3'
_chemical_formula_sum            'C16 H15 Br Mn N3 O3'
_chemical_formula_weight         432.16
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.1164(8)
_cell_length_b                   7.3867(2)
_cell_length_c                   18.3010(6)
_cell_measurement_reflns_used    5233
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.48
_cell_volume                     3441.04(18)
_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-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18246
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.101
_diffrn_reflns_theta_min         1.600
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0462P)^2^+4.2615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3891
_reflns_number_total             5051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02260h2.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;Adding full bibliography for 7059659--7059661.cif.

 Adding full bibliography for 7059659--7059661.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059660
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.401
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              75695