A chloro(2-pyridinecarboxaldehyde)(2,2':6',2''-terpyridine)ruthenium(II) complex
Kelson, Eric P.; Phengsy, Proma P.; Arif, Atta M.; Acta Crystallographica Section C 57 (2001) 517–519; doi:10.1107/S0108270101001305

data_2011962
_publ_section_title
;
 A
 chloro(2-pyridinecarboxaldehyde)(2,2':6',2''-terpyridine)ruthenium(II)
 complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              517
_journal_page_last               519
_journal_paper_doi               10.1107/S0108270101001305
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
;[RuCl(C6 H5 N O)(C15 H11 N3)]1.8[RuCl(C6 H5 N O2 )(C15 H11 N3 )]0.2 (ClO4 )2
 ,
CHCl3 , H2 O
;
_chemical_formula_moiety
;
1.8C21 H16 Cl N4 O Ru + , 0.2C21 H16 Cl N4 O2 Ru + , 2ClO4 - , CHCl3 , H2 O
;
_chemical_formula_sum            'C43 H35 Cl7 N8 O11.2 Ru2'
_chemical_formula_weight         1293.11
_chemical_name_systematic
;
Chloro(2-pyridinecarboxaldehyde)(2,2':6',2"-terpyridine)ruthenium(II)
Perchlorate,
Chloro(2-pyridinecarboxylic acid)(2,2':6',2"-terpyridine)ruthenium(II)
Perchlorate, Chloroform, Hydrate (1.8/0.2/1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.7915(12)
_cell_angle_beta                 83.8241(10)
_cell_angle_gamma                87.0651(11)
_cell_formula_units_Z            2
_cell_length_a                   10.8871(2)
_cell_length_b                   13.4187(3)
_cell_length_c                   17.9641(4)
_cell_measurement_reflns_used    21341
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.14
_cell_volume                     2432.23(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'WinGX (Farrugia, 1999) and  ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and IUCr SHELXL97 template'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .902
_diffrn_measurement_device       'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0298
_diffrn_reflns_av_sigmaI/netI    .0706
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21341
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  .9190
_exptl_absorpt_correction_T_min  .7530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1291
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .890
_refine_diff_density_min         -.893
_refine_ls_extinction_coef       .0019(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         16021
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          .0867
_refine_ls_R_factor_gt           .0486
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+2.2430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1162
_reflns_number_gt                11021
_reflns_number_total             16021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1610.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_database_code               2011962
_cod_database_fobs_code          2011962