Increasing anti-cancer activity with longer tether lengths of group 9 Cp* complexes.
Lucas, Stephanie J.; Lord, Rianne M.; Basri, Aida M.; Allison, Simon J.; Phillips, Roger M.; Blacker, A. John; McGowan, Patrick C.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6812–6815; doi:10.1039/c6dt00186f

data_7038416
_publ_section_title
;
 Increasing anti-cancer activity with longer tether lengths of group 9 Cp*
 complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6812
_journal_page_last               6815
_journal_paper_doi               10.1039/c6dt00186f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C36 H62 Cl4 O2 Rh2, 1.8(C H2 Cl2)'
_chemical_formula_sum            'C37.8 H65.6 Cl7.6 O2 Rh2'
_chemical_formula_weight         1027.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-11 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.685(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.386(6)
_cell_length_b                   8.8826(14)
_cell_length_c                   20.365(4)
_cell_measurement_reflns_used    7521
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.225
_cell_measurement_theta_min      2.420
_cell_volume                     4758.4(17)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            124636
_diffrn_reflns_theta_full        30.33
_diffrn_reflns_theta_max         30.33
_diffrn_reflns_theta_min         2.42
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. (2002). SADABS v. 2.03. University of Gottingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2110
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+14.4613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                6419
_reflns_number_total             7067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00186f2.cif
_cod_data_source_block           sjl413
_cod_depositor_comments
'Adding full bibliography for 7038415--7038419.cif.'
_cod_original_cell_volume        4758.4(15)
_cod_original_formula_sum        'C37.80 H65.60 Cl7.60 O2 Rh2'
_cod_database_code               7038416
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C14B-C13 = C14A-C13
 1.53 with sigma of 0.005
 C15A-C14A = C15B-C14B
 1.53 with sigma of 0.005
 C16B-C15B = C16A-C15A
 1.53 with sigma of 0.005
 C17A-C16A = C17B-C16B
 1.53 with sigma of 0.005
3. Others
 Fixed Sof: Cl3(0.9) Cl4(0.9) C19(0.9) H19A(0.9) H19B(0.9) H13A(0.5) H13B(0.5)
 H13C(0.5) H13D(0.5) C14A(0.5) H14A(0.5) H14B(0.5) C14B(0.5) H14C(0.5)
 H14D(0.5) C15A(0.5) H15A(0.5) H15B(0.5) C15B(0.5) H15C(0.5) H15D(0.5)
 C16A(0.5) H16A(0.5) H16B(0.5) C16B(0.5) H16C(0.5) H16D(0.5) C17A(0.5)
 H17A(0.5) H17B(0.5) C17B(0.5) H17C(0.5) H17D(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) H18D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B), C13(H13A,
 H13B), C13(H13C,H13D), C14A(H14A,H14B), C14B(H14C,H14D), C15A(H15A,H15B),
 C15B(H15C,H15D), C16A(H16A,H16B), C16B(H16C,H16D), C17A(H17A,H17B), C17B(H17C,
 H17D), C18(H18A,H18B), C18(H18C,H18D)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'