Crystal structure of a compact three-dimensional metal‒organic framework based on Cs^+^ and (4,5-dicyano-1,2-phenylene)bis(phosphonic acid)
Mendes, Ricardo F.; Venkatramaiah, Nutalapati; Tomé, João P. C.; Almeida Paz, Filipe A.; Acta Crystallographica Section E 72 (2016) 1794–1798; doi:10.1107/S2056989016016765

data_2241950
_publ_section_title
;
 Crystal structure of a compact three-dimensional metal--organic framework
 based on Cs^+^ and (4,5-dicyano-1,2-phenylene)bis(phosphonic acid)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1794
_journal_page_last               1798
_journal_paper_doi               10.1107/S2056989016016765
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cs (C8 H4 N2 O6 P2) (H3 O)]'
_chemical_formula_moiety         'C8 H7 Cs N2 O7 P2'
_chemical_formula_sum            'C8 H7 Cs N2 O7 P2'
_chemical_formula_weight         438.01
_chemical_name_systematic
;Poly[[\m~7~-dihydrogen
(4,5-dicyano-1,2-phenylene)diphosphonato](oxonium)caesium]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'SHELXL-2014/6, manual editing plus enCIFer'
_cell_angle_alpha                90
_cell_angle_beta                 98.739(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8819(5)
_cell_length_b                   24.5497(14)
_cell_length_c                   7.3137(4)
_cell_measurement_reflns_used    9290
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      36.70
_cell_measurement_theta_min      2.74
_cell_volume                     1398.76(14)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015)
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            27787
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.611
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker 2012)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_description       Plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.502
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.500
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0134P)^2^+6.7796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2499
_reflns_number_total             2550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2366sup1.cif
_cod_data_source_block           I
_cod_database_code               2241950
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_checksum              51663
_shelx_res_checksum              72364
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241950