Selective CO2 Adsorption in a Robust and Water-Stable Porous Coordination Polymer with New Network Topology
Sanjog S. Nagarkar; Abhijeet K. Chaudhari; Sujit K. Ghosh; Inorganic Chemistry 51 (2012) 572–576; doi:10.1021/ic202102m

data_4327882
_publ_contact_author_address
;
Department of Chemistry,
University of Bath.
Claverton Down.
Bath.
BA2 7AY
United Kingdon
;
_publ_contact_author_email       a.l.johnson@bath.ac.uk
_publ_contact_author_fax         '+44 (0) 1225 386231'
_publ_contact_author_name
;
Dr. Andrew L. Johnson 
;
_publ_contact_author_phone       '+44 (0) 1225 384467'
_publ_section_title
;
 Selective CO2 Adsorption in a Robust and Water-Stable Porous Coordination
 Polymer with New Network Topology
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              572
_journal_page_last               576
_journal_paper_doi               10.1021/ic202102m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C12 H7 Cd N O4'
_chemical_formula_sum            'C12 H7 Cd N O4'
_chemical_formula_weight         341.59
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.622(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.385(6)
_cell_length_b                   14.237(5)
_cell_length_c                   6.918(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1505.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13633
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;

The SQUEEZE routine of the program PLATON was used

in order to eliminate the contribution of disordered solvents molecules,

thereby a final model based only on the ordered part of the crystal structure

was obtained.

The SQUEEZE routine suggested that

a total potential solvent area volume of 525.6 Ang^3^[34.9% of cell volume],

and a void electron population of 235 per cell.

Refinement after the SQUEEZE routine gave significantly improved R values.

[R values before SQUEEZE]

R1 = 0.1613, wR2 = 0.4414 for >2sigma(I) data

R1 = 0.1752, wR2 = 0.4478, GooF = S = 1.105 for all data

( 3851 data and 0 restraint / 163 parameters)

;
_refine_diff_density_max         14.200
_refine_diff_density_min         -7.308
_refine_diff_density_rms         0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.1483
_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^)+(0.1183P)^2^+284.8497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3883
_refine_ls_wR_factor_ref         0.3921
_reflns_number_gt                3080
_reflns_number_total             3851
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic202102m_si_002.cif
_cod_data_source_block           1
_cod_database_code               4327882