(2,2'-Biquinoline-κ^2^<i>N</i>,<i>N</i>')chloro(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II) hexafluorophosphate, [RuCl(C~18~H~12~N~2~)(C~15~H~11~N~3~)][PF~6~]
Spek, Anthony L.; Gerli, Alessandra; Reedijk, Jan; Acta Crystallographica Section C 50 (1994) 394–397; doi:10.1107/S0108270193010236

data_2009510
_publ_section_title
;(2,2'-Biquinoline-\k^2^<i>N</i>,<i>N</i>')chloro(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')ruthenium(II)
 hexafluorophosphate, [RuCl(C~18~H~12~N~2~)(C~15~H~11~N~3~)][PF~6~]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              394
_journal_page_last               397
_journal_paper_doi               10.1107/S0108270193010236
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[RuCl(C18 H12 N2)(C15 H11 N3)] [P F6]'
_chemical_formula_sum            'C33 H23 Cl F6 N5 P Ru'
_chemical_formula_weight         771.06
_chemical_name_systematic
;
(2,2'-biquinoline)chloro(2,2':6',2"-terpyridine)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6712(10)
_cell_length_b                   18.4964(10)
_cell_length_c                   15.4060(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     3046.2(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Enraf Nonius Turbo-CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode (Enraf Nonius) 60kV/150mA'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11416
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.71
_exptl_absorpt_correction_T_max  1.08
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       'rod shaped'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.23
_refine_ls_goodness_of_fit_obs   3.79
_refine_ls_hydrogen_treatment
'H atoms refined as riding on carrier atoms with one common U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3728
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.3
_refine_ls_shift/esd_mean        0.049
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1 /[\s^2^(F) + 0.000334F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          3728
_reflns_number_total             6984
_reflns_observed_criterion       >2.5\s(I)
_cod_data_source_file            ab1107.cif
_cod_data_source_block           S812B
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1 /[\s^2^(F) + 0.000334F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1 /[\s^2^(F) +
0.000334F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009510