Light-triggered CO delivery by a water-soluble and biocompatible manganese photoCORM.
Jimenez, Jorge; Chakraborty, Indranil; Carrington, Samantha J.; Mascharak, Pradip K.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13204–13213; doi:10.1039/c6dt01358a

data_7039897
_publ_section_title
;
 Light-triggered CO delivery by a water-soluble and biocompatible
 manganese photoCORM.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13204
_journal_page_last               13213
_journal_paper_doi               10.1039/c6dt01358a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C20 H19 Br Mn N5 O3'
_chemical_formula_weight         512.25
_chemical_name_systematic        '[MnBr(CO)3(QTAm)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                104.88(2)
_cell_angle_beta                 105.15(3)
_cell_angle_gamma                103.47(6)
_cell_formula_units_Z            2
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_cell_length_b                   10.438(5)
_cell_length_c                   12.643(3)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      47.325
_cell_measurement_theta_min      5.076
_cell_volume                     1024.4(9)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7969
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.681
_diffrn_reflns_theta_max         24.681
_diffrn_reflns_theta_min         2.536
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.7534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2400
_reflns_number_total             3366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01358a2.cif
_cod_data_source_block           xsc1651_0m_a
_cod_depositor_comments
'Adding full bibliography for 7039895--7039897.cif.'
_cod_original_cell_volume        1024.3(8)
_cod_database_code               7039897
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              23777