Ru(ii)-Peptide bioconjugates with the cppH linker (cppH = 2-(2'-pyridyl)pyrimidine-4-carboxylic acid): synthesis, structural characterization, and different stereochemical features between organic and aqueous solvents.
Battistin, Federica; Siegmund, Daniel; Balducci, Gabriele; Alessio, Enzo; Metzler-Nolte, Nils; Dalton transactions (Cambridge, England : 2003) 48 (2019) 400–414; doi:10.1039/c8dt03575j

data_7047712
_publ_section_title
;
 Ru(ii)-Peptide bioconjugates with the cppH linker (cppH =
 2-(2'-pyridyl)pyrimidine-4-carboxylic acid): synthesis, structural
 characterization, and different stereochemical features between organic
 and aqueous solvents.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              400
_journal_page_last               414
_journal_paper_doi               10.1039/c8dt03575j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C16 H19 Cl1 N3 O2 Ru S3, Cl1, 0.45(H2 O)'
_chemical_formula_sum            'C16 H19.9 Cl2 N3 O2.45 Ru S3'
_chemical_formula_weight         561.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.985(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7950(17)
_cell_length_b                   13.8510(8)
_cell_length_c                   11.4840(14)
_cell_measurement_reflns_used    39891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.977
_cell_measurement_theta_min      2.317
_cell_volume                     2734.3(5)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics    'Ortep3 for Windows'
_computing_publication_material  'private software'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'Sir2014 (Burla, 2015), SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            98476
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.977
_diffrn_reflns_theta_min         2.317
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.544
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.3643
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         8800
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0569
_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^)+(0.1252P)^2^+4.5194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8732
_reflns_number_total             8800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03575j2.cif
_cod_data_source_block           fb33b-06
_cod_depositor_comments          'Adding full bibliography for 7047712.cif.'
_cod_original_formula_sum        'C16 H19.90 Cl2 N3 O2.45 Ru S3'
_cod_database_code               7047712
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              67504