Synthesis, structures and photophysical properties of luminescent cyanoruthenate(ii) complexes with hydroxylated bipyridine and phenanthroline ligands
Shen, Chang; Yu, Fei; Chu, Wing-Kin; Xiang, Jing; Tan, Peng; Luo, Ya; Feng, Hua; Guo, Zheng-Qing; Leung, Chi-Fai; Lau, Tai-Chu; RSC Advances 6 (2016) 87389–; doi:10.1039/C6RA16319J

data_7236248
_publ_section_title
;
 Synthesis, structures and photophysical properties of luminescent
 cyanoruthenate(ii) complexes with hydroxylated bipyridine and
 phenanthroline ligands
;
_journal_issue                   90
_journal_name_full               'RSC Advances'
_journal_page_first              87389
_journal_paper_doi               10.1039/C6RA16319J
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety
'C31 H21 N5 O P Ru, C31 H20 N5 O P Ru, 2(C24 H20 P), C2 O3, C H3'
_chemical_formula_sum            'C113 H84 N10 O6 P4 Ru2'
_chemical_formula_weight         2003.92
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                109.328(2)
_cell_angle_beta                 94.237(2)
_cell_angle_gamma                101.367(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5781(6)
_cell_length_b                   20.6594(12)
_cell_length_c                   25.4364(15)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      70.1250
_cell_measurement_theta_min      4.0160
_cell_volume                     4603.5(5)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       '\f and \w-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            261337
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         21184
_refine_ls_number_restraints     1998
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+10.0950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                16586
_reflns_number_total             21184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra16319j2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-1 P'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236248