Crystal structure dependent in vitro antioxidant activity of biocompatible calcium gallate MOFs
Hidalgo, Tania; Cooper, Lucy; Gorman, Martin; Lozano-Fernández, Tamara; Simón-Vázquez, Rosana; Mouchaham, Georges; Marrot, Jérome; Guillou, Nathalie; Serre, Christian; Fertey, Pierre; González-Fernández, África; Devic, Thomas; Horcajada, Patricia; Journal of Materials Chemistry B 5 (2017) 2813–; doi:10.1039/C6TB03101C

data_7236440
_publ_section_title
;
 Crystal structure dependent in vitro antioxidant activity of
 biocompatible calcium gallate MOFs
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              2813
_journal_paper_doi               10.1039/C6TB03101C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         Ca1.5K(C7O5H2)(H2O)3.75
_chemical_formula_sum            'C7 H9.5 Ca1.5 K O8.75'
_chemical_formula_weight         332.87
_chemical_name_common            Ca3K2(gal)2(H2O)7.5
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1216(4)
_cell_length_b                   17.4440(4)
_cell_length_c                   7.8768(2)
_cell_measurement_reflns_used    33356
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.34
_cell_volume                     2352.56(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30904
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3617
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0875P)^2^+5.7841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                2251
_reflns_number_total             3617
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6tb03101c2.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      Pccn
_cod_original_formula_sum        'C7 H9.50 Ca1.50 K O8.75'
_cod_database_code               7236440