Crystal structure of bis(2,2'-bipyridine)[<i>N</i>'-(quinolin-2-ylmethylidene)pyridine-2-carbohydrazide]ruthenium(II) bis(tetrafluoridoborate) dichloromethane trisolvate
Mori, Asami; Suzuki, Takayoshi; Nakajima, Kiyohiko; Acta Crystallographica Section E 71 (2015) 142–145; doi:10.1107/S2056989015000122

data_2240381
_publ_section_title
;
 Crystal structure of
 bis(2,2'-bipyridine)[<i>N</i>'-(quinolin-2-ylmethylidene)pyridine-2-carbohydrazide]ruthenium(II)
 bis(tetrafluoridoborate) dichloromethane trisolvate
;
_journal_coeditor_code           WM5107
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              142
_journal_page_last               145
_journal_paper_doi               10.1107/S2056989015000122
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Ru (C10 H8 N2)2 (C16 H12 N2)] (B F4)2, 3C H2 Cl2'
_chemical_formula_moiety         'C36 H28 N8 O Ru 2+, 2(B F4 -), 3(C H2 Cl2)'
_chemical_formula_sum            'C39 H34 B2 Cl6 F8 N8 O Ru'
_chemical_formula_weight         1118.13
_chemical_name_systematic
;
Bis(2,2'-bipyridine)[<i>N</i>'-(quinolin-2-ylmethylidene)pyridine-\
2-carbohydrazide]ruthenium(II) bis(tetrafluoridoborate) dichloromethane
trisolvate
;
_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_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-2013
_cell_angle_alpha                77.812(4)
_cell_angle_beta                 76.924(4)
_cell_angle_gamma                88.367(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0165(12)
_cell_length_b                   13.2508(15)
_cell_length_c                   16.4285(19)
_cell_measurement_reflns_used    15690
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      3.00
_cell_volume                     2282.9(4)
_computing_cell_refinement
;
<i>RAPID-AUTO</i> (Rigaku, 2006)
;
_computing_data_collection
;
<i>RAPID-AUTO</i> (Rigaku, 2006)
;
_computing_data_reduction
;
<i>CrystalStructure</i> (Rigaku, 2010)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      192(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22472
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Rigaku, 1999)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.493
_refine_diff_density_min         -1.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         10378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1064P)^2^+2.2063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                8147
_reflns_number_total             10378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5107sup1.cf
_cod_data_source_block           I
_cod_database_code               2240381
_cod_database_fobs_code          2240381
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.831
_shelx_hkl_checksum              47514
_shelx_res_checksum              70455
_shelxl_version_number           .2013