A new set of metal-organic frameworks synthesised from diisophthalate-based, 2'-phosphorus-substituted m-terphenyl linker molecules.
Stein, Timo; Hoffmann, Frank; Fröba, Michael; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15127–15135; doi:10.1039/c9dt03044a

data_7701229
_publ_section_title
;
 A new set of metal-organic frameworks synthesised from
 diisophthalate-based, 2'-phosphorus-substituted m-terphenyl linker
 molecules.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15127
_journal_page_last               15135
_journal_paper_doi               10.1039/c9dt03044a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'3(C34 H19 O8 P 4-), 4(Cd 2+), 4(C2 H8 N +), (H2 O)'
_chemical_formula_sum            'C110 H91 Cd4 N4 O25 P3'
_chemical_formula_weight         2411.37
_chemical_name_common            UHM-70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-24 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7544(2)
_cell_length_b                   20.0444(2)
_cell_length_c                   42.0915(5)
_cell_measurement_reflns_used    24840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0140
_cell_measurement_theta_min      3.8190
_cell_volume                     13292.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2063
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -117.00 -18.00   1.00    4.00    --  -42.35 -38.00  30.00   99
  2  \w   -115.00 -61.00   1.00    4.00    --  -42.35-145.00 121.00   54
  3  \w   -115.00 -14.00   1.00    4.00    --  -42.35 -57.00-180.00  101
  4  \w     29.00 109.00   1.00   20.00    --  112.00 -94.00  90.00   80
  5  \w     83.00 178.00   1.00   20.00    --  112.00  61.00 150.00   95
  6  \w     29.00 109.00   1.00   20.00    --  112.00 -94.00-150.00   80
  7  \w     36.00 116.00   1.00   20.00    --  112.00-111.00  60.00   80
  8  \w     29.00 109.00   1.00   20.00    --  112.00 -94.00-180.00   80
  9  \w     84.00 178.00   1.00   20.00    --  112.00  30.00-180.00   94
 10  \w     86.00 178.00   1.00   20.00    --  112.00  45.00 -90.00   92
 11  \w   -115.00 -20.00   1.00    4.00    --  -42.35 -57.00 -60.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0277411000
_diffrn_orient_matrix_UB_12      0.0361946000
_diffrn_orient_matrix_UB_13      -0.0305788000
_diffrn_orient_matrix_UB_21      -0.0523904000
_diffrn_orient_matrix_UB_22      0.0495884000
_diffrn_orient_matrix_UB_23      0.0199674000
_diffrn_orient_matrix_UB_31      0.0777501000
_diffrn_orient_matrix_UB_32      0.0462228000
_diffrn_orient_matrix_UB_33      0.0025594000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            68468
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         3.568
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.520
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         12155
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+92.1801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10527
_reflns_number_total             12155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03044a2.cif
_cod_data_source_block           UHM-70
_cod_depositor_comments
'Adding full bibliography for 7701221--7701232.cif.'
_cod_database_code               7701229
_shelx_shelxl_version_number     2018/3
_cell_oxdiff_length_a            15.7567(3)
_cell_oxdiff_length_b            20.0469(3)
_cell_oxdiff_length_c            42.0801(7)
_cell_oxdiff_angle_alpha         90.0340(14)
_cell_oxdiff_angle_beta          90.0189(15)
_cell_oxdiff_angle_gamma         89.9374(16)
_cell_oxdiff_volume              13291.9(4)
_cell_oxdiff_measurement_reflns_used 24759
_shelx_estimated_absorpt_t_min   0.271
_shelx_estimated_absorpt_t_max   0.757
_oxdiff_exptl_absorpt_empirical_full_min 0.662
_oxdiff_exptl_absorpt_empirical_full_max 2.588
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              49811
_shelx_fab_checksum              7832