Versatile coordination of acetazolamide to ruthenium(ii) p-cymene complexes and preliminary cytotoxicity studies.
Biancalana, Lorenzo; Batchelor, Lucinda K.; Ciancaleoni, Gianluca; Zacchini, Stefano; Pampaloni, Guido; Dyson, Paul J.; Marchetti, Fabio; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9367–9384; doi:10.1039/c8dt01555d

data_7046901
_publ_section_title
;
 Versatile coordination of acetazolamide to ruthenium(ii) p-cymene
 complexes and preliminary cytotoxicity studies.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9367
_journal_page_last               9384
_journal_paper_doi               10.1039/c8dt01555d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C14 H22 Cl N4 O4.5 Ru S2'
_chemical_formula_weight         518.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-01 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.672(2)
_cell_angle_beta                 87.964(2)
_cell_angle_gamma                71.661(2)
_cell_formula_units_Z            4
_cell_length_a                   8.4906(6)
_cell_length_b                   9.6154(6)
_cell_length_c                   25.5233(16)
_cell_measurement_reflns_used    7869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0975
_cell_measurement_theta_min      2.2675
_cell_volume                     1945.4(2)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.622
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1039 (selected reflections only, before parameter refinement)
 R(int) =  0.0538 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6930
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0222P)^2^+9.0455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5609
_reflns_number_total             6930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01555d3.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7046899--7046901.cif.'
_cod_original_formula_sum        'C14 H22 Cl N4 O4.50 Ru S2'
_cod_database_code               7046901
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.870
_shelx_res_checksum              40244