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_7030382
_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 H14 I Mn N5 O3, F6 P'
_chemical_formula_sum            'C18 H14 F6 I Mn N5 O3 P'
_chemical_formula_weight         675.15
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 116.031(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7315(7)
_cell_length_b                   11.1201(3)
_cell_length_c                   15.6814(7)
_cell_measurement_reflns_used    7728
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.08
_cell_volume                     2308.3(2)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, 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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7728
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3435
_reflns_number_total             4066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00254g2.cif
_cod_data_source_block           C18H14F6IMnN5O3P
_cod_depositor_comments
'Adding full bibliography for 7030381--7030383.cif.'
_cod_original_cell_volume        2308.27(19)
_cod_database_code               7030382
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4a(0.018) H4b(0.018) H5(0.017) H6(0.022) H7(0.025) H8(0.018)
 H9(0.02) H10(0.024) H11(0.02) H12(0.019) H14(0.026) H15(0.027) H17(0.03)
 H18(0.028)
 Fixed X: H4a(0.6671) H4b(0.7545) H5(0.6038) H6(0.6765) H7(0.8045) H8(0.866)
 H9(0.433) H10(0.3847) H11(0.5461) H12(0.8767) H14(0.7623) H15(0.8274)
 H17(1.0512) H18(0.9857)
 Fixed Y: H4a(0.1841) H4b(0.1528) H5(0.1969) H6(0.2103) H7(0.3422) H8(0.4852)
 H9(0.3054) H10(0.5051) H11(0.6089) H12(0.3451) H14(0.0463) H15(-0.1274)
 H17(0.0661) H18(0.2396)
 Fixed Z: H4a(0.8998) H4b(1.0025) H5(1.0117) H6(1.1982) H7(1.3217) H8(1.2351)
 H9(0.9124) H10(0.8304) H11(0.8598) H12(0.9101) H14(0.8976) H15(0.8627)
 H17(0.8454) H18(0.8789)
;