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_7046914
_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         'C69 H53 Cl N3 P2 Ru, F6 P, C H2 Cl'
_chemical_formula_sum            'C69 H0.25 Cl F7 N3 P3 Ru'
_chemical_formula_weight         1233.40
_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
_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                90
_cell_angle_beta                 97.774(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.489(4)
_cell_length_b                   17.629(5)
_cell_length_c                   23.036(7)
_cell_measurement_reflns_used    8921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.419
_cell_measurement_theta_min      2.312
_cell_volume                     5830(3)
_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      293.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0708
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47182
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        21.110
_diffrn_reflns_theta_max         21.110
_diffrn_reflns_theta_min         1.418
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.670462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1052 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.6705.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             2417
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM and hexanes'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         6327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0577P)^2^+29.7291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5121
_reflns_number_total             6327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00881g2.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments
'Adding full bibliography for 7046911--7046915.cif.'
_cod_database_code               7046914
_shelx_shelxl_version_number     2017/1
_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:
 C0AA(H0AA,H0AB)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C15(H15), C1(H1), C41(H41), C12(H12), C14(H14), C57(H57),
 C4(H4), C2(H2), C13(H13), C59(H59), C65(H65), C69(H69), C66(H66), C51(H51),
 C47(H47), C56(H56), C49(H49), C54(H54), C67(H67), C53(H53), C60(H60), C55(H55),
  C42(H42), C48(H48), C68(H68), C50(H50), C35(H35), C3(H3), C44(H44), C45(H45),
 C63(H63), C43(H43), C36(H36), C39(H39), C37(H37), C61(H61), C62(H62), C21(H21),
  C38(H38), C17(H17), C25(H25), C20(H20), C26(H26), C32(H32), C31(H31),
 C18(H18), C27(H27), C23(H23A), C30(H30), C22(H23B), C1AA(H1AA)
;
_shelx_res_checksum              80514
_olex2_submission_special_instructions 'No special instructions were received'