Heteroleptic ruthenium(ii) chromophores based on tunable polytopic 4'-(benzamidinato)-2,2':6',2''-terpyridines.
Cooke, Michael W.; Santoni, Marie-Pierre; Hasenknopf, Bernold; Hanan, Garry S.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17850–17858; doi:10.1039/c6dt03169b

data_7040835
_publ_section_title
;
 Heteroleptic ruthenium(ii) chromophores based on tunable polytopic
 4'-(benzamidinato)-2,2':6',2''-terpyridines.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17850
_journal_page_last               17858
_journal_paper_doi               10.1039/c6dt03169b
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration none
_chemical_formula_moiety         'C43 H41 N8 Ru, 2(C24 H20 B), F6 P'
_chemical_formula_sum            'C91 H81 B2 F6 N8 P Ru'
_chemical_formula_weight         1554.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-09-16 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.336(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6928(8)
_cell_length_b                   22.4646(7)
_cell_length_c                   21.6484(8)
_cell_measurement_reflns_used    7647
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.72
_cell_measurement_theta_min      2.84
_cell_volume                     9064.7(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'SHELXL-2016/4 (Sheldrick, 2016) and XP (Bruker, 1999)'
_computing_publication_material  'SHELXL-2016/4 and SHELXLE(Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72812
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.812
_diffrn_reflns_theta_min         2.047
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.564(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1966
_refine_ls_number_reflns         33931
_refine_ls_number_restraints     1344
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1564
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                18757
_reflns_number_total             33931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03169b2.cif
_cod_data_source_block           gary25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040835.cif.
;
_cod_database_code               7040835
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.407
_shelx_estimated_absorpt_t_max   0.687
_exptl_absorpt_special_details
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 2K
Charged-Coupled Device (CCD) Area Detector using the program SMART and
normal focus sealed tube source graphite monochromated Cu-K\a radiation.
The crystal-to-detector distance was 4.908 cm, and the data collection
was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 9.0 degree
scan in 30 frames over four different parts of the reciprocal space
(120 frames total).  One complete sphere of data was collected, to
better than 0.8\%A resolution.  Upon completion of the data collection,
the first 101 frames were recollected in order to improve the decay
correction analysis.
;
_shelx_res_checksum              4794