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_7046911
_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         'C65 H51 Cl N3 P2 Ru, F6 P, 0.5(C Cl2)'
_chemical_formula_sum            'C65 H49 Cl F7 N3 P3 Ru'
_chemical_formula_weight         1234.50
_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             2018-02-22
_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                89.925(7)
_cell_angle_beta                 81.885(6)
_cell_angle_gamma                89.877(6)
_cell_formula_units_Z            4
_cell_length_a                   14.204(3)
_cell_length_b                   17.591(3)
_cell_length_c                   22.635(4)
_cell_measurement_reflns_used    6049
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.055
_cell_measurement_theta_min      2.1665
_cell_volume                     5599.0(18)
_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 0.940
_diffrn_measured_fraction_theta_max 0.645
_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  0.0901
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.645
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71643
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.645
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.438
_diffrn_reflns_theta_min         0.909
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.792755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0676 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.7928.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM and hexanes'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         21934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0810P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14058
_reflns_number_total             21934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00881g2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
'Adding full bibliography for 7046911--7046915.cif.'
_cod_original_cell_volume        5599.1(19)
_cod_database_code               7046911
_shelx_shelxl_version_number     2017/1
_exptl_absorpt_special_details   SADABS
_olex2_refinement_description
;
1. Others
 Fixed Sof: C1AA(0.5) C0AA(0.5)
 Fixed Uiso: H66(0.029) H126(0.032) H7(0.029) H12(0.032) H79(0.036) H82(0.032)
 H41(0.031) H65(0.033) H72(0.026) H1(0.031) H124(0.036) H96(0.031) H80(0.029)
 H67(0.038) H17(0.03) H38(0.041) H49(0.03) H120(0.034) H21(0.033) H13(0.035)
 H33(0.039) H59(0.034) H77(0.033) H9(0.027) H53(0.033) H14(0.038) H130(0.035)
 H114(0.034) H83(0.032) H15(0.03) H118(0.032) H74(0.027) H2(0.036) H108(0.034)
 H86(0.032) H111(0.035) H4(0.03) H121(0.035) H117(0.04) H55(0.038) H20(0.037)
 H46(0.038) H112(0.032) H50(0.037) H115(0.037) H69(0.033) H34(0.034)
 H100(0.033) H61(0.038) H37(0.035) H40(0.039) H110(0.042) H127(0.04) H39(0.047)
 H87(0.036) H22(0.038) H31(0.033) H58(0.037) H78(0.036) H35(0.032) H18(0.035)
 H47(0.036) H106(0.037) H109(0.04) H3(0.038) H85(0.037) H105(0.038) H102(0.036)
 H99(0.046) H43(0.037) H52(0.039) H97(0.037) H32(0.039) H45(0.04) H116(0.043)
 H64(0.038) H51(0.043) H98(0.044) H68(0.038) H129(0.044) H23(0.042) H91(0.049)
 H104(0.042) H88(0.04) H62(0.044) H128(0.046) H56(0.039) H57(0.041) H90(0.045)
 H29(0.046) H122(0.041) H44(0.047) H28(0.049) H123(0.042) H103(0.046)
 H94(0.043) H63(0.045) H25(0.045) H26(0.052) H92(0.058) H93(0.048) H27(0.056)
 Fixed X: H66(0.356817) H126(0.406541) H7(0.372564) H12(0.075637)
 H79(0.852661) H82(0.728379) H41(0.251646) H65(0.592781) H72(0.628045)
 H1(0.643851) H124(0.776288) H96(0.74904) H80(0.69687) H67(0.24993)
 H17(0.271256) H38(0.420925) H49(0.211596) H120(0.58581) H21(0.085788)
 H13(0.031044) H33(0.273981) H59(0.41496) H77(0.923641) H9(0.130987)
 H53(0.481699) H14(0.147389) H130(0.56258) H114(0.789102) H83(0.804367)
 H15(0.303354) H118(0.518339) H74(0.869391) H2(0.749888) H108(0.723564)
 H86(0.913239) H111(0.587927) H4(0.529061) H121(0.674158) H117(0.571204)
 H55(0.223361) H20(0.015441) H46(0.664993) H112(0.522531) H50(0.159724)
 H115(0.840258) H69(0.470787) H34(0.41161) H100(0.500428) H61(0.437861)
 H37(0.499976) H40(0.174645) H110(0.725712) H127(0.263044) H39(0.261842)
 H87(0.933812) H22(0.06639) H31(0.276241) H58(0.324727) H78(0.969735)
 H35(0.478059) H18(0.19586) H47(0.522825) H106(0.477967) H109(0.789036)
 H3(0.691179) H85(0.984733) H105(0.334864) H102(0.369373) H99(0.577374)
 H43(0.629478) H52(0.428407) H97(0.824329) H32(0.211798) H45(0.794915)
 H116(0.730452) H64(0.737145) H51(0.270053) H98(0.739291) H68(0.308385)
 H129(0.418597) H23(0.020211) H91(1.059325) H104(0.204768) H88(0.979343)
 H62(0.581148) H128(0.276682) H56(0.13219) H57(0.183895) H90(1.018113) H29(-
 0.003318) H122(0.816661) H44(0.77244) H28(-0.044114) H123(0.868001)
 H103(0.227336) H94(1.001113) H63(0.72232) H25(-0.016938) H26(-0.061578)
 H92(1.074694) H93(1.043481) H27(-0.070389)
 Fixed Y: H66(0.178138) H126(0.111388) H7(0.926077) H12(0.685452) H79(-
 0.03723) H82(0.506433) H41(0.613298) H65(0.61103) H72(0.426312) H1(0.678395)
 H124(0.095691) H96(0.112874) H80(-0.0013) H67(0.275489) H17(1.006536)
 H38(0.433933) H49(0.696201) H120(-0.028036) H21(0.920458) H13(0.556524)
 H33(0.935842) H59(0.470849) H77(0.185489) H9(0.807075) H53(0.753277)
 H14(0.462828) H130(0.096931) H114(0.196512) H83(0.625664) H15(0.499382)
 H118(0.253885) H74(0.30613) H2(0.775424) H108(0.207788) H86(0.420186)
 H111(0.43608) H4(0.906521) H121(-0.139176) H117(0.365617) H55(0.59513)
 H20(1.041321) H46(0.754276) H112(0.32245) H50(0.808526) H115(0.308418)
 H69(0.406828) H34(0.935981) H100(0.041198) H61(0.596887) H37(0.540024)
 H40(0.505225) H110(0.435741) H127(0.096808) H39(0.416302) H87(0.710851)
 H22(1.210544) H31(0.707947) H58(0.361499) H78(0.056309) H35(0.821994)
 H18(1.125616) H47(0.747932) H106(0.247349) H109(0.322049) H3(0.886402)
 H85(0.540725) H105(0.254201) H102(0.095669) H99(-0.067266) H43(0.595306)
 H52(0.865934) H97(0.00502) H32(0.821708) H45(0.679654) H116(0.396131)
 H64(0.596593) H51(0.89628) H98(-0.082937) H68(0.386626) H129(0.07988)
 H23(1.164514) H91(0.943329) H104(0.181347) H88(0.664822) H62(0.579736)
 H128(0.084824) H56(0.484862) H57(0.367432) H90(0.81992) H29(1.269182) H122(-
 0.132754) H44(0.602257) H28(1.393575) H123(-0.014898) H103(0.102079)
 H94(0.769447) H63(0.584387) H25(1.319757) H26(1.443171) H92(0.981349)
 H93(0.893414) H27(1.482168)
 Fixed Z: H66(0.741716) H126(0.825945) H7(0.70047) H12(0.723487) H79(0.765818)
 H82(0.732473) H41(0.851288) H65(0.674405) H72(0.798877) H1(0.758612)
 H124(0.936702) H96(0.648291) H80(0.753521) H67(0.766623) H17(0.768021)
 H38(0.962322) H49(0.608507) H120(0.843713) H21(0.646756) H13(0.724901)
 H33(0.917836) H59(0.656213) H77(0.777081) H9(0.720799) H53(0.570629)
 H14(0.734124) H130(0.976505) H114(0.891125) H83(0.739203) H15(0.745869)
 H118(0.928851) H74(0.778419) H2(0.732657) H108(0.578889) H86(0.85295)
 H111(0.641188) H4(0.684563) H121(0.861703) H117(0.970276) H55(0.562381)
 H20(0.636131) H46(1.006492) H112(0.669595) H50(0.565656) H115(0.933868)
 H69(0.815554) H34(0.857984) H100(0.578815) H61(0.523764) H37(0.920951)
 H40(0.890288) H110(0.582795) H127(0.882306) H39(0.944112) H87(0.784809)
 H22(0.714758) H31(0.920932) H58(0.638608) H78(0.775399) H35(0.83063)
 H18(0.76017) H47(0.958801) H106(0.540797) H109(0.55153) H3(0.689207)
 H85(0.864292) H105(0.492769) H102(0.658875) H99(0.538565) H43(0.841934)
 H52(0.529736) H97(0.610053) H32(0.948919) H45(0.972759) H116(0.973628)
 H64(0.617426) H51(0.526864) H98(0.555689) H68(0.811742) H129(1.032073)
 H23(0.601474) H91(0.823044) H104(0.526671) H88(0.89879) H62(0.467623)
 H128(0.984582) H56(0.546481) H57(0.586946) H90(0.799232) H29(0.526748)
 H122(0.91253) H44(0.890056) H28(0.502726) H123(0.954462) H103(0.608739)
 H94(0.973388) H63(0.515217) H25(0.700542) H26(0.677114) H92(0.921759)
 H93(0.997714) H27(0.578315)
;
_shelx_res_checksum              57084
_olex2_submission_special_instructions 'No special instructions were received'