Novel osmium(ii)‒cymene complexes containing curcumin and bisdemethoxycurcumin ligands
Pettinari, Riccardo; Marchetti, Fabio; Di Nicola, Corrado; Pettinari, Claudio; Cuccioloni, Massimiliano; Bonfili, Laura; Eleuteri, Anna Maria; Therrien, Bruno; Batchelor, Lucinda K.; Dyson, Paul J.; Inorganic Chemistry Frontiers 6 (2019) 2448–; doi:10.1039/C9QI00843H

data_4350092
_publ_section_title
;
 Novel osmium(ii)--cymene complexes containing curcumin and
 bisdemethoxycurcumin ligands
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2448
_journal_paper_doi               10.1039/C9QI00843H
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C31 H33 Cl O6 Os'
_chemical_formula_sum            'C31 H33 Cl O6 Os'
_chemical_formula_weight         727.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-02 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9750(3)
_cell_length_b                   22.7119(11)
_cell_length_c                   32.7398(14)
_cell_measurement_reflns_used    7961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      1.85
_cell_volume                     5930.1(4)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1353
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            44935
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.285
_diffrn_reflns_theta_min         1.793
_exptl_absorpt_coefficient_mu    4.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         4.927
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         7961
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+14.9652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4001
_reflns_number_total             7961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00843h2.cif
_cod_data_source_block           complex1
_cod_database_code               4350092
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.442
_shelx_estimated_absorpt_t_max   0.503
_shelx_res_checksum              7192
_shelx_hkl_checksum              29667