(2,2'-Bipyridine)chlorido[diethyl (2,2':6',2''-terpyridin-4-yl)phosphonate]ruthenium(II) hexafluoridophosphate acetonitrile/water solvate
Chen, Weizhong; Rein, Francisca N.; Scott, Brian L.; Rocha, Reginaldo C.; Acta Crystallographica Section E 69 (2013) m510–m511; doi:10.1107/S1600536813022940

data_2238585
_publ_section_title
;
 (2,2'-Bipyridine)chlorido[diethyl
 (2,2':6',2''-terpyridin-4-yl)phosphonate]ruthenium(II)
 hexafluoridophosphate acetonitrile/water solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m510
_journal_page_last               m511
_journal_paper_doi               10.1107/S1600536813022940
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru Cl (C10 H8 N2) (C19 H20 N3 O3 P)] P F6, 0.83C2 H3 N, 0.17H2 O'
_chemical_formula_moiety
'C29 H28 Cl N5 O3 P Ru, F6 P, 0.83(C2 H3 N), 0.34(H2 O)'
_chemical_formula_sum            'C30.66 H31.17 Cl F6 N5.83 O3.34 P2 Ru'
_chemical_formula_weight         847.23
_chemical_name_systematic
;(2,2'-Bipyridine)chlorido[diethyl
(2,2':6',2''-terpyridin-4-yl)phosphonate]ruthenium(II) hexafluoridophosphate
acetonitrile/water solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 100.155(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6367(14)
_cell_length_b                   31.515(5)
_cell_length_c                   12.696(2)
_cell_measurement_reflns_used    4889
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      49.1
_cell_measurement_theta_min      5.0
_cell_volume                     3401.5(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008) and
SHELXLE (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24414
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.409
_diffrn_reflns_theta_min         2.080
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1710.6
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+23.9905P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                5056
_reflns_number_total             6233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2555.cif
_cod_data_source_block           I
_cod_database_code               2238585
_cod_database_fobs_code          2238585
_shelx_hkl_checksum              56273
_shelx_res_checksum              40035
_shelxl_version_number           .000002012