Chemical and photochemical behavior of ruthenium nitrosyl complexes with terpyridine ligands in aqueous media.
Labra-Vázquez, Pablo; Bocé, Mathilde; Tassé, Marine; Mallet-Ladeira, Sonia; Lacroix, Pascal G.; Farfán, Norberto; Malfant, Isabelle; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3138–3154; doi:10.1039/c9dt04832d

data_7703515
_publ_section_title
;
 Chemical and photochemical behavior of ruthenium nitrosyl complexes with
 terpyridine ligands in aqueous media.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3138
_journal_page_last               3154
_journal_paper_doi               10.1039/c9dt04832d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C19 H13 Cl2 N4 O Ru S,F6 P, C2 H3 N, 0.25(H2 O)'
_chemical_formula_sum            'C21 H16 Cl2 F6 N5 O1.25 P Ru S'
_chemical_formula_weight         707.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.9716(16)
_cell_angle_beta                 96.3207(16)
_cell_angle_gamma                97.3251(17)
_cell_formula_units_Z            4
_cell_length_a                   13.3561(5)
_cell_length_b                   14.1266(5)
_cell_length_c                   14.3152(5)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    113
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.31
_cell_volume                     2558.96(16)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61829
_diffrn_reflns_theta_full        27.748
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         1.489
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.16
_refine_diff_density_min         -2.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0407
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.0019264
_refine_ls_shift/su_mean         0.0000497
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 0.202 0.267 0.861E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0622
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0410
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                11632
_reflns_number_total             12669
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0335
_oxford_reflns_number_all        12668
_cod_data_source_file            c9dt04832d2.cif
_cod_data_source_block           trans-3b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703513--7703518.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C21 H16 Cl2 F6 N5 O1.25 P1 Ru1 S1'
_cod_database_code               7703515
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)