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_7059661
_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         'C17 H17 Br Mn N3 O3'
_chemical_formula_sum            'C17 H17 Br Mn N3 O3'
_chemical_formula_weight         446.18
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                87.029(2)
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_cell_angle_gamma                67.346(2)
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_cell_length_b                   9.3057(5)
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_cell_measurement_reflns_used    2323
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_cell_volume                     894.40(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15466
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.374
_exptl_absorpt_coefficient_mu    2.992
_exptl_absorpt_correction_T_max  0.8409
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_exptl_crystal_colour            orange
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_exptl_crystal_description       Fragment
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_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.326
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_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0234P)^2^+0.3887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3754
_reflns_number_total             4475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02260h2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059659--7059661.cif.

 Adding full bibliography for 7059659--7059661.cif.
;
_cod_database_code               7059661
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.467
_shelx_estimated_absorpt_t_max   0.841
_shelx_res_checksum              7858