Alkyne substituted mononuclear photocatalysts based on [RuCl(bpy)(tpy)](.).
Davidson, Ross J.; Wilson, Lucy E.; Duckworth, Andrew R.; Yufit, Dmitry S.; Beeby, Andrew; Low, Paul J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11368–11379; doi:10.1039/c5dt01278c

data_7034852
_publ_section_title
;
 Alkyne substituted mononuclear photocatalysts based on
 [RuCl(bpy)(tpy)](.).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11368
_journal_page_last               11379
_journal_paper_doi               10.1039/c5dt01278c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C33 H22 Cl N6 O2 Ru, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C37 H28 Cl F6 N8 O2 P Ru'
_chemical_formula_weight         898.16
_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   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-02 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                69.0510(10)
_cell_angle_beta                 74.7880(10)
_cell_angle_gamma                68.1910(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5971(4)
_cell_length_b                   12.7714(5)
_cell_length_c                   15.9819(6)
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.21
_cell_volume                     1854.38(12)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22279
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0479 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.4628.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         9367
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                6605
_reflns_number_total             9367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01278c2.cif
_cod_data_source_block           13srv104n
_cod_depositor_comments
'Adding full bibliography for 7034850--7034852.cif.'
_cod_database_code               7034852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4S-H4SA \\sim C4S-H4SB \\sim C4S-H4SC
 with sigma of 0.01
3. Others
 Fixed Sof: F1A(0.3333) F1B(0.3333) F1C(0.3333) F2A(0.3333) F2B(0.3333)
 F2C(0.3333) F4A(0.3333) F4B(0.3333) F4C(0.3333) F6A(0.3333) F6B(0.3333)
 F6C(0.3333)
;
_olex2_submission_special_instructions 'No special instructions were received'