[Ru(py)~4~Cl(NO)](PF~6~)~2~·0.5H~2~O: a model system for structural determination and <i>ab initio</i> calculations of photo-induced linkage NO isomers
Cormary, Benoît; Malfant, Isabelle; Buron-Le Cointe, Marylize; Toupet, Loïc; Delley, Bernard; Schaniel, Dominik; Mockus, Nicholas; Woike, Theo; Fejfarová, Karla; Petříček, Václav; Dušek, Michal; Acta Crystallographica Section B 65 (2009) 612–623; doi:10.1107/S0108768109027207

data_2104424
_publ_section_title
;
 [Ru(py)~4~Cl(NO)](PF~6~)~2~&#x00B7;0.5H~2~O: a model system for
 structural determination and <i>ab initio</i> calculations of
 photo-induced linkage NO isomers
;
_journal_coeditor_code           CK5038
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              612
_journal_page_last               623
_journal_paper_doi               10.1107/S0108768109027207
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         '2(C20 H20 Cl N5 O Ru), 4(F6 P), H2 O'
_chemical_formula_sum            'C40 H42 Cl2 F24 N10 O3 P4 Ru2'
_chemical_formula_weight         1563.8
_chemical_name_systematic        ' ?'
_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                 92.603(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7224(4)
_cell_length_b                   13.3917(4)
_cell_length_c                   26.7648(7)
_cell_measurement_reflns_used    58320
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      2.55
_cell_volume                     5629.5(3)
_computing_cell_refinement       'Crysalis RED (Oxford diffraction, 2007)'
_computing_data_collection       'Crysalis CCD (Oxford diffraction, 2007)'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2005)'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.83
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector'
_diffrn_measurement_method       'Full Sphere 32, detector distance 50 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58320
_diffrn_reflns_theta_full        21.84
_diffrn_reflns_theta_max         33.7
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.84451
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.76
_refine_ls_extinction_coef       12E2(3)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    204
_refine_ls_number_parameters     775
_refine_ls_number_reflns         18723
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.0430
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0258
_refine_ls_wR_factor_ref         0.027
_reflns_number_gt                11569
_reflns_number_total             18723
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5038.cif
_cod_data_source_block           (SI)
_cod_database_code               2104424