Multiscale study of mononuclear CoIISMMs based on curcuminoid ligands
Díaz-Torres, Raúl; Menelaou, Melita; Roubeau, Olivier; Sorrenti, Alessandro; Brandariz-de-Pedro, Guillem; Sañudo, E. Carolina; Teat, Simon J.; Fraxedas, Jordi; Ruiz, Eliseo; Aliaga-Alcalde, Núria; Chem. Sci. 7 (2016) 2793–; doi:10.1039/C5SC03298A

data_1541916
_publ_section_title
;
 Multiscale study of mononuclear CoIISMMs based on curcuminoid ligands
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2793
_journal_paper_doi               10.1039/C5SC03298A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C80 H54 Co N2 O4, C H Cl3'
_chemical_formula_sum            'C81 H55 Cl3 Co N2 O4'
_chemical_formula_weight         1285.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-08 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.612(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.249(3)
_cell_length_b                   16.900(3)
_cell_length_c                   22.440(4)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.82
_cell_volume                     6199.3(19)
_computing_cell_refinement       'Bruker SAINT v7.68a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.68a'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_sigmaI/netI    0.1451
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42819
_diffrn_reflns_theta_full        29.80
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                6857
_reflns_number_total             13457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc03298a2.cif
_cod_data_source_block           rdt007a
_cod_depositor_comments
'Adding full bibliography for 1541915--1541916.cif.'
_cod_original_cell_volume        6200(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1541916