Double role of metalloporphyrins in catalytic bioinspired supramolecular metal‒organic frameworks (SMOFs)
Fidalgo-Marijuan, Arkaitz; Amayuelas, Eder; Barandika, Gotzone; Larrea, Edurne S.; Bazán, Begoña; Urtiaga, Miren Karmele; Iglesias, Marta; Arriortua, María Isabel; IUCrJ 5 (2018) –; doi:10.1107/S2052252518007856

data_1549713
_publ_section_title
;
 Double role of metalloporphyrins in catalytic bioinspired supramolecular
 metal--organic frameworks (SMOFs)
;
_journal_coeditor_code           LQ5011SUP1
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252518007856
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety
'C22 H15 Mn0.50 N2 O7 S2, (C10 H8 N2), (C10 H9 N2), 7(H2 O)'
_chemical_formula_sum            'C42 H46 Mn0.5 N6 O14 S2'
_chemical_formula_weight         950.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-12-11T14:14:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.401(3)
_cell_angle_beta                 83.848(3)
_cell_angle_gamma                64.446(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7187(4)
_cell_length_b                   11.2496(5)
_cell_length_c                   21.8708(7)
_cell_measurement_reflns_used    3937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.0797
_cell_measurement_theta_min      4.0635
_cell_measurement_wavelength     1.54184
_cell_volume                     2144.39(16)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2012
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0244205
_diffrn_orient_matrix_UB_12      0.008405
_diffrn_orient_matrix_UB_13      0.0708048
_diffrn_orient_matrix_UB_21      0.0628584
_diffrn_orient_matrix_UB_22      -0.1511654
_diffrn_orient_matrix_UB_23      0.0023629
_diffrn_orient_matrix_UB_31      0.163313
_diffrn_orient_matrix_UB_32      -0.0113593
_diffrn_orient_matrix_UB_33      0.001591
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17468
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         4.07
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      1.446(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             993
_exptl_crystal_size_max          0.1397
_exptl_crystal_size_mid          0.0516
_exptl_crystal_size_min          0.0131
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+1.0855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                5439
_reflns_number_total             8113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lq5011.cif
_cod_data_source_block           I
_cod_original_cell_volume        2144.39(15)
_cod_original_formula_sum        'C42 H46 Mn0.50 N6 O14 S2'
_cod_database_code               1549713