Cationic Mn 2+ /H + exchange leading a slow solid-state transformation of a 2D porphyrinic network at ambient conditions
Amayuelas, Eder; Fidalgo-Marijuan, Arkaitz; Bazán, Begoña; Urtiaga, Miren Karmele; Barandika, Gotzone; Lezama, Luis; Arriortua, María Isabel; Journal of Solid State Chemistry 247 (2017) 161–167; doi:10.1016/j.jssc.2017.01.012

data_1560620
_publ_section_title
;
 Cationic Mn 2+ /H + exchange leading a slow solid-state transformation of
 a 2D porphyrinic network at ambient conditions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              161
_journal_page_last               167
_journal_paper_doi               10.1016/j.jssc.2017.01.012
_journal_volume                  247
_journal_year                    2017
_chemical_formula_moiety         '0.25(C192 H104 Mn4 N16 O40), C2 O2'
_chemical_formula_sum            'C50 H26 Mn N4 O12'
_chemical_formula_weight         931.7
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      125
_symmetry_space_group_name_Hall  '-P 4a 2b'
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3102(4)
_cell_length_b                   22.3102(4)
_cell_length_c                   12.0095(3)
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.0626
_cell_measurement_theta_min      2.7979
_cell_measurement_wavelength     1.54184
_cell_volume                     5977.7(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            46592
_diffrn_reflns_theta_full        72.47
_diffrn_reflns_theta_max         72.47
_diffrn_reflns_theta_min         2.8
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.874
_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. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_meas      1.346(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.1948
_exptl_crystal_size_mid          0.1282
_exptl_crystal_size_min          0.0919
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0864
_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^)+(0.1852P)^2^+1.4750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.3017
_reflns_number_gt                1919
_reflns_number_total             3089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-247-161.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_database_code               1560620