Synthesis and properties of new mononuclear Ru(ii)-based photocatalysts containing 4,4'-diphenyl-2,2'-bipyridyl ligands.
Coe, Benjamin J.; Sánchez, Sergio; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5210–5222; doi:10.1039/c6dt00039h

data_7038379
_publ_section_title
;
 Synthesis and properties of new mononuclear Ru(ii)-based photocatalysts
 containing 4,4'-diphenyl-2,2'-bipyridyl ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5210
_journal_page_last               5222
_journal_paper_doi               10.1039/c6dt00039h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C42 H36 F20 N2 O4'
_chemical_formula_sum            'C42 H36 F20 N2 O4'
_chemical_formula_weight         1012.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-20 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.482(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.4859(15)
_cell_length_b                   11.4530(8)
_cell_length_c                   10.2680(8)
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      26.6870
_cell_measurement_theta_min      3.6920
_cell_volume                     2144.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details
;
  1 omega  -86.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663  -77.0000  -90.0000 95

  2 omega   20.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7038  -99.0000 -180.0000 41

  3 omega  -50.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7038  -57.0000   30.0000 90

  4 omega  -13.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7038   19.0000 -150.0000 96
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0387604000
_diffrn_orient_matrix_UB_12      0.0035215000
_diffrn_orient_matrix_UB_13      0.0150438000
_diffrn_orient_matrix_UB_21      0.0026005000
_diffrn_orient_matrix_UB_22      -0.0603814000
_diffrn_orient_matrix_UB_23      -0.0141699000
_diffrn_orient_matrix_UB_31      0.0014697000
_diffrn_orient_matrix_UB_32      0.0135521000
_diffrn_orient_matrix_UB_33      -0.0669013000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13941
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+1.8010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2543
_reflns_number_gt                3003
_reflns_number_total             5043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00039h2.cif
_cod_data_source_block           L12
_cod_depositor_comments
'Adding full bibliography for 7038378--7038379.cif.'
_cod_database_code               7038379
_chemical_oxdiff_formula         C42N2O4F20
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C12(H12A,H12B), C14(H14A,
 H14B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C7(H7), C11(H11), C5(H5), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'