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_7703517
_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         'C21 H18 Cl N4 O2 Ru S, F6 P '
_chemical_formula_sum            'C21 H18 Cl F6 N4 O2 P Ru S'
_chemical_formula_weight         671.95
_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                80.941(2)
_cell_angle_beta                 85.288(2)
_cell_angle_gamma                69.984(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6895(4)
_cell_length_b                   10.6774(6)
_cell_length_c                   15.5498(9)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.59
_cell_volume                     1184.07(11)
_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      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68687
_diffrn_reflns_theta_full        28.401
_diffrn_reflns_theta_max         28.401
_diffrn_reflns_theta_min         1.327
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.0004846
_refine_ls_shift/su_mean         0.0000239
_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)] 
 0.122 0.157 0.530E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0490
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0328
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5312
_reflns_number_total             5944
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0297
_oxford_reflns_number_all        5944
_cod_data_source_file            c9dt04832d2.cif
_cod_data_source_block           5b
_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_cell_volume        1184.07(12)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C21 H18 Cl1 F6 N4 O2 P1 Ru1 S1'
_cod_database_code               7703517
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)