Single-Crystal-to-Single-Crystal Transformation of a Novel 2-Fold Interpenetrated Cadmium-Organic Framework with Trimesate and 1,2-Bis(4-pyridyl)ethane into the Thermally Desolvated Form Which Exhibits Liquid and Gas Sorption Properties
Husain, Ahmad; Ellwart, Mario; Bourne, Susan A.; Öhrström Lars; Oliver, Clive L.; Crystal Growth & Design 13 (2013) 1526–; doi:10.1021/cg301760a

data_4507546
_publ_section_title
;
 Single-Crystal-to-Single-Crystal Transformation of a Novel 2-Fold
 Interpenetrated Cadmium-Organic Framework with Trimesate and
 1,2-Bis(4-pyridyl)ethane into the Thermally Desolvated Form Which
 Exhibits Liquid and Gas Sorption Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1526
_journal_paper_doi               10.1021/cg301760a
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C21 H16 Cd N2 O6'
_chemical_formula_sum            'C21 H16 Cd N2 O6'
_chemical_formula_weight         504.76
_chemical_name_common            2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-02-22 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.811(3)
_cell_length_b                   13.891(3)
_cell_length_c                   20.743(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4843.9(16)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 2000)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77852
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.8277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+2.8616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                3390
_reflns_number_total             4254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301760a_si_002.cif
_cod_data_source_block           C:2
_cod_original_cell_volume        4843.9(17)
_cod_original_sg_symbol_Hall     '-P 2c 2b'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4507546