A Chromo-Fluorogenic Synthetic "Canary" for CO Detection Based on a Pyrenylvinyl Ruthenium(II) Complex.
Moragues, María E; Toscani, Anita; Sancenón, Félix; Mart\?ínez-Máñez, Ramón; White, Andrew J. P.; Wilton-Ely, James D E T; Journal of the American Chemical Society 136 (2014) 11930–11933; doi:10.1021/ja507014a

data_4122388
_publ_section_title
;
 A Chromo-Fluorogenic Synthetic &quot;Canary&quot; for CO Detection Based
 on a Pyrenylvinyl Ruthenium(II) Complex.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11930
_journal_page_last               11933
_journal_paper_doi               10.1021/ja507014a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C56 H41 Cl O2 P2 Ru, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C56.5 H42 Cl2 O2 P2 Ru'
_chemical_formula_weight         986.81
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                101.858(3)
_cell_angle_beta                 99.784(2)
_cell_angle_gamma                104.373(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2934(2)
_cell_length_b                   14.2153(4)
_cell_length_c                   17.9941(5)
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.7430
_cell_measurement_theta_min      4.0300
_cell_volume                     2427.39(12)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19738
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.006
_diffrn_reflns_theta_min         3.176
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
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            Yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
 SQUEEZE suggested 36 e/cell = 18 e/asu
 The solvents used were dcm (CH2Cl2, 42e) and ethanol (C2H6O, 26e)
 Before the use of SQUEEZE the solvent resembled both
 However, dcm was the most recently used, and the crystal showed some
 signs of desolvation, so dcm was assumed
 0.5dcm = 21e, so this was used as the solvent present.
 
 So, the atom list is low by 0.5(C H2 Cl2) and the UNIT is low by C H2 Cl2,
 i.e. C112 H82 O4 P4 Cl2 Ru
;
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.8999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9115
_reflns_number_total             10499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja507014a_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4122387--4122388.cif.'
_cod_original_formula_sum        'C56.50 H42 Cl2 O2 P2 Ru'
_cod_database_code               4122388
_shelxl_version_number           2013-4