A therapeutically viable photo-activated manganese-based CO-releasing molecule (photo-CO-RM).
Ward, Jonathan S.; Lynam, Jason M.; Moir, James W. B.; Sanin, David E.; Mountford, Adrian P.; Fairlamb, Ian J. S.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10514–10517; doi:10.1039/c2dt31588b

data_7020103
_publ_section_title
;
 A therapeutically viable photo-activated manganese-based CO-releasing
 molecule (photo-CO-RM).
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10514
_journal_page_last               10517
_journal_paper_doi               10.1039/c2dt31588b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C18 H12 Mn N O7'
_chemical_formula_sum            'C18 H12 Mn N O7'
_chemical_formula_weight         409.23
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-21
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                67.181(6)
_cell_angle_beta                 83.042(5)
_cell_angle_gamma                86.381(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0000(4)
_cell_length_b                   11.2458(6)
_cell_length_c                   12.1356(8)
_cell_measurement_reflns_used    5796
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      32.1860
_cell_measurement_theta_min      2.9261
_cell_volume                     873.93(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
Palatinus, L. & Chapuis, G. (2007).
SUPERFLIP - a computer program for the solution of crystal structures
by charge flipping in arbitrary dimensions.
J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
1 omega 15.00 56.00 1.0000 18.8700
omega____ theta____ kappa____ phi______ frames
- 26.5735 -77.0000 -60.0000 41

2 omega 6.00 71.00 1.0000 18.8700
omega____ theta____ kappa____ phi______ frames
- 26.5735 77.0000 150.0000 65

3 omega 1.00 93.00 1.0000 18.8700
omega____ theta____ kappa____ phi______ frames
- 26.5735 77.0000 60.0000 92

4 omega -10.00 64.00 1.0000 18.8700
omega____ theta____ kappa____ phi______ frames
- 26.5735 -99.0000 -120.0000 74

5 omega -7.00 94.00 1.0000 18.8700
omega____ theta____ kappa____ phi______ frames
- 26.5735 19.0000 60.0000 101

6 omega -38.00 12.00 1.0000 18.8700
omega____ theta____ kappa____ phi______ frames
- 26.5735 -77.0000 -60.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0715523000
_diffrn_orient_matrix_UB_12      -0.0493356000
_diffrn_orient_matrix_UB_13      0.0079517000
_diffrn_orient_matrix_UB_21      -0.0548353000
_diffrn_orient_matrix_UB_22      -0.0403841000
_diffrn_orient_matrix_UB_23      0.0530199000
_diffrn_orient_matrix_UB_31      -0.0479270000
_diffrn_orient_matrix_UB_32      -0.0248790000
_diffrn_orient_matrix_UB_33      -0.0345180000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9348
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         32.26
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.2161
_exptl_crystal_size_mid          0.1857
_exptl_crystal_size_min          0.0987
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.2801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                4899
_reflns_number_total             5500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31588b.txt
_cod_data_source_block           ijsf1124
_cod_original_cell_volume        873.93(9)
_cod_database_code               7020103
_chemical_oxdiff_formula         'C18 H12 Mn1 N1 O7'
_chemical_oxdiff_usercomment     'Jonathan JSW 1-151-1'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01