Comparative solution equilibrium studies of antitumor ruthenium(η(6)-p-cymene) and rhodium(η(5)-C5Me5) complexes of 8-hydroxyquinolines.
Dömötör, Orsolya; Pape, Veronika F. S.; May, Nóra V; Szakács, Gergely; Enyedy, Éva A; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4382–4396; doi:10.1039/c7dt00439g

data_7042316
_publ_section_title
;
 Comparative solution equilibrium studies of antitumor
 ruthenium(\h(6)-p-cymene) and rhodium(\h(5)-C5Me5) complexes of
 8-hydroxyquinolines.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4382
_journal_page_last               4396
_journal_paper_doi               10.1039/c7dt00439g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C19 H21 Cl N O Rh, 3(H2 O)'
_chemical_formula_sum            'C19 H27 Cl N O4 Rh'
_chemical_formula_weight         471.77
_chemical_name_systematic
"' Chloro-(\h^5^-pentamethylcyclopentadienyl)-(quinolin-8-olato)- rhodium'"
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9461(6)
_cell_length_b                   16.3041(6)
_cell_length_c                   7.6492(3)
_cell_measurement_reflns_used    35073
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.09
_cell_volume                     1973.30(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  'Platon (Spek, 2003), Mercury (Macrae, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
 scan:  N=1,PHI=0.0,CHI=40.0,OMEGA=20.0,225.0,5.0,COUPLE=0.00                  
 scan:  N=2,PHI=180.0,CHI=40.0,OMEGA=20.0,200.0,5.0,COUPLE=0.00                
 scan:  N=3,PHI=180.0,CHI=15.0,OMEGA=20.0,200.0,5.0,COUPLE=0.00                
 scan:  N=4,PHI=0.0,CHI=0.0,OMEGA=20.0,200.0,5.0,COUPLE=0.00                   
 scan:  N=5,PHI=90.0,CHI=40.0,OMEGA=20.0,200.0,5.0,COUPLE=0.00                 
 Orientation Matrix:
    UB11  0.0079 UB12  0.0541 UB13 -0.0675
    UB21 -0.0035 UB22  0.0692 UB23  0.0549
    UB31  0.1315 UB32  0.0065 UB33  0.0134
    Matrix type: 'd*Trek'
;
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            38253
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.093
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       Block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 2052 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0320P)^2^+6.4298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4300
_reflns_number_total             4470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00439g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042316.cif.
;
_cod_database_code               7042316
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              90749