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_7030383
_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 H17 Mn N5 O3, F6 P'
_chemical_formula_sum            'C18 H17 F6 Mn N5 O3 P'
_chemical_formula_weight         551.27
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_cell_angle_alpha                79.31(3)
_cell_angle_beta                 75.74(3)
_cell_angle_gamma                70.34(3)
_cell_formula_units_Z            4
_cell_length_a                   11.225(2)
_cell_length_b                   14.377(3)
_cell_length_c                   14.529(3)
_cell_measurement_temperature    110
_cell_volume                     2126.4(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28040
_diffrn_reflns_theta_full        25.9998
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0499 before and 0.0348 after correction.
The Ratio of minimum to maximum transmission is 0.7615.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.7218
_exptl_crystal_F_000             1114.5380
_refine_diff_density_max         1.4595
_refine_diff_density_min         -1.1757
_refine_diff_density_rms         0.1231
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             6.7265
_refine_ls_goodness_of_fit_ref   1.0200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0200
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+11.3004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7763
_reflns_number_total             8350
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4dt00254g2.cif
_cod_data_source_block           GA22cnew
_cod_depositor_comments
'Adding full bibliography for 7030381--7030383.cif.'
_cod_database_code               7030383
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N6(H37), C23(H23), C5(H5), N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C4(H4a,H4b), C12(H12a,H12b), C30(H30a,H30b)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C27(H27), C29(H29), C6(H6), C25(H25), C10(H10),
 C8(H8), C9(H9), C28(H28), C7(H7), C24(H24), C26(H26), C11(H11)
;