A rare example of a porous Ca-MOF for the controlled release of biologically active NO.
Miller, Stuart R.; Alvarez, Elsa; Fradcourt, Lucie; Devic, Thomas; Wuttke, Stefan; Wheatley, Paul S.; Steunou, Nathalie; Bonhomme, Christian; Gervais, Christel; Laurencin, Danielle; Morris, Russell E.; Vimont, Alexandre; Daturi, Marco; Horcajada, Patricia; Serre, Christian; Chemical communications (Cambridge, England) 49 (2013) 7773–7775; doi:10.1039/c3cc41987h

data_7112387
_publ_section_title
;
 A rare example of a porous Ca-MOF for the controlled release of
 biologically active NO.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7773
_journal_page_last               7775
_journal_paper_doi               10.1039/c3cc41987h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         C19H15Ca2N3O10
_chemical_formula_sum            'C19 H15 Ca2 N3 O10'
_chemical_formula_weight         525.50
_chemical_name_common            Ca2(azbz-TC)(DMF)(H2O)
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.472(6)
_cell_angle_beta                 102.024(4)
_cell_angle_gamma                108.351(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1119(5)
_cell_length_b                   11.0499(8)
_cell_length_c                   12.7808(8)
_cell_measurement_reflns_used    6587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.22
_cell_volume                     1270.77(15)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_collection       'MAR345 control software (MAR, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'MAR345 Image plate'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'Beamline BM1A, SNBL, ESRF, Grenoble, France'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.709622
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8751
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0992P)^2^+4.6908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                3764
_reflns_number_total             4101
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc41987h_2.txt
_cod_data_source_block           squeeze
_cod_original_cell_volume        1270.77(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112387