Zn/Mn‒MOFs with `S-shaped' packing modes
Fan, Hong-Jie; Xu, Qian-Qian; Ren, Tie-Zhen; Xing, Xiang-Ying; Christensen, Kirsten E.; Acta Crystallographica Section C 70 (2014) 502–507; doi:10.1107/S2053229614005828

data_2019517
_publ_section_title
;
 Zn/Mn--MOFs with `S-shaped' packing modes
;
_journal_coeditor_code           WQ3051
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              502
_journal_page_last               507
_journal_paper_doi               10.1107/S2053229614005828
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Mn2 (C9 H3 O6) (O H) (C12 H8 N2)], 1.26H2 O'
_chemical_formula_moiety         'C21 H12 Mn2 N2 O7, 1.26(O)'
_chemical_formula_sum            'C21 H13.26 Mn2 N2 O7.63'
_chemical_formula_weight         528.29
_chemical_name_systematic
'Poly[[bis(\m~6~-benzene-1,3,5-tricarboxylato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')bis(\m~3~-hydroxido-\k^2^<i>O</i>:<i>O</i>:<i>O</i>)bis(\m~2~-hydroxido-\k^2^<i>O</i>:<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')tetramanganese(II)] 1.32-hydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.7790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.04330(10)
_cell_length_b                   10.83070(10)
_cell_length_c                   18.51590(10)
_cell_measurement_reflns_used    16326
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.0698
_cell_measurement_theta_min      4.0783
_cell_volume                     2009.71(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford SuperNova Dual diffractometer (Cu at zero) with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32065
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         6.02
_exptl_absorpt_coefficient_mu    10.708
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.70298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.5740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                3540
_reflns_number_total             3807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3051sup1.cif
_cod_data_source_block           HUT-14
_cod_depositor_comments
'Adding full bibliography for 2019516--2019517.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019517