Synthesis, structure, and photophysical and electrochemical properties of Ru(ii) complexes of arylene-vinylene terpyridyl conjugates.
Sil, Amit; Roy Chowdhury, Sabyasachi; Mishra, Sabyashachi; Patra, Sanjib K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9877–9888; doi:10.1039/c8dt00881g

data_7046913
_publ_section_title
;
 Synthesis, structure, and photophysical and electrochemical properties of
 Ru(ii) complexes of arylene-vinylene terpyridyl conjugates.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9877
_journal_page_last               9888
_journal_paper_doi               10.1039/c8dt00881g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C94 H72 Cl2 N6 P2 Ru2, 2(F6 P)'
_chemical_formula_sum            'C94 H72 Cl2 F12 N6 P4 Ru2'
_chemical_formula_weight         1910.49
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-03-07 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                70.943(4)
_cell_angle_beta                 68.971(4)
_cell_angle_gamma                61.317(4)
_cell_formula_units_Z            1
_cell_length_a                   13.050(2)
_cell_length_b                   13.456(2)
_cell_length_c                   15.248(2)
_cell_measurement_reflns_used    2842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.019
_cell_measurement_theta_min      2.485
_cell_volume                     2153.3(5)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2286
_diffrn_reflns_av_unetI/netI     0.3320
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25533
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.705
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.557389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1100 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.5574.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM and hexanes'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         4.243
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.203
_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     541
_refine_ls_number_reflns         8665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.2263
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1750P)^2^+2.3430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2849
_refine_ls_wR_factor_ref         0.3584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4294
_reflns_number_total             8665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00881g2.cif
_cod_data_source_block           Complex_1prime
_cod_depositor_comments
'Adding full bibliography for 7046911--7046915.cif.'
_cod_original_cell_volume        2153.3(6)
_cod_database_code               7046913
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   SADABS
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C31(H31), C12(H12), C7(H7), C25(H25), C9(H9), C13(H13), C37(H37),
 C15(H15), C43(H43), C22(H22), C2(H2), C39(H39), C3(H3), C38(H38), C47(H47),
 C44(H44), C1(H1), C14(H14), C40(H40), C41(H41), C32(H32), C26(H26), C4(H4),
 C28(H28), C34(H34), C46(H46), C27(H27), C23(H23), C29(H29), C21(H21), C20(H20),
  C45(H45), C33(H33), C17(H17), C18(H18)
;
_shelx_res_checksum              54700
_olex2_submission_special_instructions 'No special instructions were received'