Panchromatic Ru(ii)-polypyridyl complexes as NIR emitters
Pal, Amlan K.; Adusumalli, Venkata Nanda Kishor Babu; New Journal of Chemistry 43 (2019) 14669–; doi:10.1039/C9NJ03644J

data_7058808
_publ_section_title
;
 Panchromatic Ru(ii)-polypyridyl complexes as NIR emitters
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14669
_journal_paper_doi               10.1039/C9NJ03644J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C41 H42 N10 O2 Ru, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C44 H48 F12 N10 O3 P2 Ru'
_chemical_formula_weight         1155.93
_chemical_melting_point          ?
_chemical_name_common            '[Ru(dgpy)(CO2HPh-tpy)] [(PF6)2]'
_chemical_name_systematic
'[{2,6-bis(3,4,7,8-tetrahydro-2H-pyrimido[1,2-a]pyrimidin-1(6H)-yl)pyridine}{4-([2,2':6',2''-terpyridin]-4'-yl)benzoic acid}]ruthenium(II) hexafluorophosphate'
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-17 deposited with the CCDC.    2019-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                97.2010(14)
_cell_angle_beta                 94.2490(15)
_cell_angle_gamma                106.8770(14)
_cell_formula_units_Z            2
_cell_length_a                   8.4554(2)
_cell_length_b                   13.7942(4)
_cell_length_c                   20.8461(5)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.58
_cell_measurement_theta_min      2.15
_cell_volume                     2292.64(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9721
_diffrn_measured_fraction_theta_max 0.9721
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47548
_diffrn_reflns_theta_full        70.8587
_diffrn_reflns_theta_max         70.86
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.350
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.6743
_exptl_crystal_description       plate
_exptl_crystal_F_000             1181.6639
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Vapour diffusion of diethyl ether into a concentrated acetone+acetonitrile solution of the title compound'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.6677
_refine_diff_density_min         -1.0277
_refine_diff_density_rms         0.0954
_refine_ls_d_res_high            0.8160
_refine_ls_d_res_low             20.5412
_refine_ls_goodness_of_fit_ref   1.0486
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    80
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0486
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+5.7179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8426
_reflns_number_total             8587
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj03644j2.cif
_cod_data_source_block           Amn116
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'Not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058808.cif.
;
_cod_database_code               7058808
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b), C31(H31a,H31b), C32(H32a,
 H32b), C33(H33a,H33b), C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b),
 C38(H38a,H38b), C39(H39a,H39b), C40(H40a,H40b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C44(H44a,H44b,H44c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'