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_4507547
_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            3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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            4
_cell_length_a                   10.3913(8)
_cell_length_b                   16.7981(13)
_cell_length_c                   13.8612(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2419.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9483
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2202
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+11.8581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                1883
_reflns_number_total             2202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301760a_si_002.cif
_cod_data_source_block           C:3
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               4507547