New modular manganese(i) tricarbonyl complexes as PhotoCORMs: in vitro detection of photoinduced carbon monoxide release using COP-1 as a fluorogenic switch-on probe.
Pai, Sandesh; Hafftlang, Maryam; Atongo, George; Nagel, Christoph; Niesel, Johanna; Botov, Svetlana; Schmalz, Hans-Günther; Yard, Benito; Schatzschneider, Ulrich; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8664–8678; doi:10.1039/c4dt00254g

data_7030381
_publ_section_title
;
 New modular manganese(i) tricarbonyl complexes as PhotoCORMs: in vitro
 detection of photoinduced carbon monoxide release using COP-1 as a
 fluorogenic switch-on probe.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8664
_journal_page_last               8678
_journal_paper_doi               10.1039/c4dt00254g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H16 I Mn N5 O3, C3 H6 O, Br'
_chemical_formula_sum            'C21 H22 Br I Mn N5 O4'
_chemical_formula_weight         670.19
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-25
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                98.487(2)
_cell_angle_beta                 110.618(3)
_cell_angle_gamma                106.055(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8908(3)
_cell_length_b                   11.9141(4)
_cell_length_c                   12.1870(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.16
_cell_volume                     1242.87(8)
_computing_cell_refinement       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_collection       'CrysAlis CCD 1.170.32, Oxford Diffraction '
_computing_data_reduction        'CrysAlis CCD 1.170.32, Oxford Diffraction '
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13673
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                3727
_reflns_number_total             4376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00254g2.cif
_cod_data_source_block           C21H22BrIMnN5O4
_cod_depositor_comments
;Adding full bibliography for 7030381--7030383.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1242.87(6)
_cod_database_code               7030381
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4a(0.019) H4b(0.019) H5(0.018) H6(0.021) H7(0.024) H8(0.021)
 H9(0.023) H10(0.026) H11(0.021) H12a(0.024) H12b(0.024) H14(0.023) H15(0.023)
 H17(0.024) H18(0.023) H19a(0.046) H19b(0.046) H19c(0.046) H21a(0.053)
 H21b(0.053) H21c(0.053)
 Fixed X: H4a(0.0792) H4b(0.0041) H5(0.2633) H6(0.2992) H7(0.2915) H8(0.2222)
 H9(0.5098) H10(0.6341) H11(0.473) H12a(-0.0183) H12b(-0.124) H14(-0.1168) H15(-
 0.3329) H17(-0.5838) H18(-0.366) H19a(0.372) H19b(0.4332) H19c(0.3546)
 H21a(0.0738) H21b(-0.0326) H21c(0.0573)
 Fixed Y: H4a(0.7424) H4b(0.8455) H5(0.9406) H6(1.1649) H7(1.275) H8(1.1187)
 H9(0.8813) H10(0.7791) H11(0.7351) H12a(0.5929) H12b(0.6152) H14(0.5587)
 H15(0.5025) H17(0.5817) H18(0.6428) H19a(0.7762) H19b(0.8) H19c(0.8867)
 H21a(0.6886) H21b(0.6623) H21c(0.7991)
 Fixed Z: H4a(0.0136) H4b(0.0104) H5(0.062) H6(0.1521) H7(0.3409) H8(0.4476)
 H9(0.115) H10(0.2663) H11(0.384) H12a(0.0962) H12b(0.1643) H14(-0.1262) H15(-
 0.3117) H17(-0.1319) H18(0.0529) H19a(0.7451) H19b(0.8898) H19c(0.8242)
 H21a(0.6178) H21b(0.691) H21c(0.6978)
;