A robust Viologen and Mn-based porous coordination polymer with two types of Lewis acid sites providing high affinity for H2O, CO2 and NH3
Mercier, Nicolas; Leblanc, Antonin; Allain, Magali; Dul, Marie-Claire; WEBER, Guy; Geoffroy, Nicolas; Bellat, Jean Pierre; Bezverkhyy, Igor; Dalton Trans.  (2017) –; doi:10.1039/C7DT03541A

data_7044510
_publ_section_title
;
 A robust Viologen and Mn-based porous coordination polymer with two types
 of Lewis acid sites providing high affinity for H2O, CO2 and NH3
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03541A
_journal_year                    2017
_chemical_formula_moiety         'C26 H14 Mn N2 O8, 5 H2 O'
_chemical_formula_sum            'C26 H24 Mn N2 O13'
_chemical_formula_weight         627.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-22T14:34:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-08-31 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.925(7)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.4605(8)
_cell_length_b                   10.4594(5)
_cell_length_c                   18.7370(10)
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.688
_cell_measurement_theta_min      4.875
_cell_volume                     2629.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10673
_diffrn_reflns_theta_full        74
_diffrn_reflns_theta_max         76.51
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    4.755
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.55219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_recrystallization_method 'Hydrothermal method'
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                3988
_reflns_number_total             5298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03541a2.cif
_cod_data_source_block           antoninmnpc3
_cod_original_cell_volume        2629.0(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7044510