Synthesis, Structure, and Photophysical Properties of Novel Ruthenium(II) Carboxypyridine Type Complexes
Thomas Norrby; Anna Börje; Björn Åkermark; Leif Hammarström; Jan Alsins; Kianosh Lashgari; Rolf Norrestam; Jerker Mårtensson; Gunnar Stenhagen; Inorganic Chemistry 36 (1997) 5850–5858; doi:10.1021/ic9705812

data_4323706
_publ_contact_author
; Professor Bj\"orn \%Akermark
  Department of Chemistry 
  Organic Chemistry
  Royal Institute of Technology
  S-100 44 Stockholm, 
  Sweden 
;
_publ_contact_author_email       bear@orgchem.kth.se
_publ_contact_author_fax         +46-8-7912333
_publ_contact_author_phone       +46-8-7908125
_publ_section_title
;
 Synthesis, Structure, and Photophysical Properties of Novel Ruthenium(II)
 Carboxypyridine Type Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5850
_journal_page_last               5858
_journal_paper_doi               10.1021/ic9705812
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         'C22 H14 N4 O4 Ru,1(C2 H6 O)'
_chemical_formula_sum            'C24 H20 N4 O5 Ru'
_chemical_formula_weight         545.55
_chemical_name_common            '[Ru-(6--carboxylato-bipy)~2~]'
_chemical_name_systematic
' [Ruthenium(II)bis(6-carboxylato-2,2\'-bipyridine)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             04/06/97
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 91.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.088(3)
_cell_length_b                   11.226(3)
_cell_length_c                   35.283(9)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      20.3
_cell_volume                     4390(2)
_computing_publication_material  'PLATON 96 by A.L.Spek'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'STOE 4-circle'
_diffrn_measurement_method       \w-2\Q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7011
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.2
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   'Numerical integration'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.9
_refine_diff_density_min         -1.0
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     'No extinction correction applied'
_refine_ls_hydrogen_treatment    'H-atoms riding on the parent carbon'
_refine_ls_matrix_type           'Full matrix least squares'
_refine_ls_number_parameters     342
_refine_ls_number_reflns         2635
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1.2476/[\s^2^ (F)+0.0008 F^2^ ]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.088
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          2635
_reflns_number_total             6500
_reflns_observed_criterion       'F> 6\s (F)'
_cod_data_source_file            ic9705812.cif
_cod_data_source_block           (Rubipy)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1.2476/[\s^2^ (F)+0.0008 F^2^
]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1.2476/[\s^2^
(F)+0.0008 F^2^ ]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C24 H20 N4 O5 Ru1'
_cod_database_code               4323706