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_7046912
_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         'C102 H76 Cl2 N6 P2 Ru2, 2(F6 P)'
_chemical_formula_sum            'C102 H76 Cl2 F12 N6 P4 Ru2'
_chemical_formula_weight         2010.60
_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                91.251(9)
_cell_angle_beta                 95.993(9)
_cell_angle_gamma                115.779(8)
_cell_formula_units_Z            1
_cell_length_a                   13.293(4)
_cell_length_b                   13.425(4)
_cell_length_c                   14.198(4)
_cell_measurement_reflns_used    1936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.87
_cell_measurement_theta_min      2.26
_cell_volume                     2262.7(12)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1432
_diffrn_reflns_av_unetI/netI     0.1694
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26317
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_min         1.446
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.519699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0939 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.5197.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM and hexanes'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.271
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.0991
_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^)+(0.1730P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.3068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3607
_reflns_number_total             7861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00881g2.cif
_cod_data_source_block           Complex_3prime
_cod_depositor_comments
'Adding full bibliography for 7046911--7046915.cif.'
_cod_original_cell_volume        2262.7(10)
_cod_database_code               7046912
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H9(0.062) H4(0.064) H21(0.079) H1(0.064) H2(0.075) H3(0.071)
 H47(0.082) H7(0.063) H18(0.072) H15(0.071) H39(0.073) H36(0.09) H51(0.078)
 H49(0.088) H17(0.072) H37(0.098) H35(0.089) H14(0.079) H38(0.095) H20(0.085)
 H41(0.087) H12(0.076) H50(0.085) H42(0.109) H13(0.083) H32(0.096) H27(0.095)
 H25(0.104) H43(0.108) H31(0.11) H48(0.095) H44(0.117) H26(0.108) H45(0.11)
 H23(0.104) H22(0.093) H30(0.117) H29(0.098)
 Fixed X: H9(0.291992) H4(0.486908) H21(0.288047) H1(0.659517) H2(0.66821)
 H3(0.579981) H47(0.919243) H7(0.385836) H18(0.11259) H15(0.55826)
 H39(0.754537) H36(0.579364) H51(0.79043) H49(1.101191) H17(0.217326)
 H37(0.637841) H35(0.609953) H14(0.482853) H38(0.714773) H20(0.187637)
 H41(0.773125) H12(0.324831) H50(0.95543) H42(0.847589) H13(0.365569)
 H32(0.006955) H27(-0.176042) H25(0.011575) H43(0.879038) H31(-0.079361)
 H48(1.086317) H44(0.846379) H26(-0.093718) H45(0.766637) H23(0.108057)
 H22(0.028727) H30(-0.1947) H29(-0.210932)
 Fixed Y: H9(0.625124) H4(1.105409) H21(0.561475) H1(1.217219) H2(1.347203)
 H3(1.29047) H47(1.029732) H7(0.917574) H18(0.717785) H15(0.796043)
 H39(1.047587) H36(0.665801) H51(1.159183) H49(1.340569) H17(0.816439)
 H37(0.792255) H35(0.728876) H14(0.605981) H38(0.978718) H20(0.463785)
 H41(0.762154) H12(0.550099) H50(1.321078) H42(0.668891) H13(0.480073)
 H32(0.216687) H27(0.217173) H25(0.499595) H43(0.716522) H31(0.024397)
 H48(1.191788) H44(0.860609) H26(0.407836) H45(0.950622) H23(0.396127)
 H22(0.551092) H30(-0.067161) H29(0.040809)
 Fixed Z: H9(0.259827) H4(0.406982) H21(0.405426) H1(0.137818) H2(0.248422)
 H3(0.38829) H47(0.308392) H7(0.410172) H18(0.585596) H15(-0.061881)
 H39(0.375806) H36(0.410392) H51(0.105877) H49(0.239805) H17(0.468178)
 H37(0.541133) H35(0.260664) H14(-0.100357) H38(0.523047) H20(0.524448)
 H41(0.218225) H12(0.132306) H50(0.123347) H42(0.125729) H13(-0.006681)
 H32(0.618079) H27(0.931837) H25(0.819835) H43(-0.028404) H31(0.615189)
 H48(0.327385) H44(-0.088489) H26(0.939412) H45(0.001406) H23(0.63872)
 H22(0.670409) H30(0.728968) H29(0.854271)
;
_shelx_res_checksum              25510
_olex2_submission_special_instructions 'No special instructions were received'