CO2 Selectivity of a 1D Microporous Adenine-Based Metal Organic Framework Synthesised in Water
Kyriakos C. Stylianou; John E. Warren; Samantha Y. Chong; Jeremy Rabone; John Bacsa; Darren Bradshaw; Matthew J. Rosseinsky; Chem.Commun. 47 (2011) 3389–; doi:10.1039/c0cc05559j

data_7106122
_publ_section_title
;
 CO2 Selectivity of a 1D Microporous Adenine-Based Metal Organic Framework
 Synthesised in Water
;
_journal_name_full               Chem.Commun.
_journal_page_first              3389
_journal_paper_doi               10.1039/c0cc05559j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
2(C10 H10 N7 Ni1.5 O6), 2(H2 O), 0.36756(O0.5)
;
_chemical_formula_sum            'C20 H24 N14 Ni3 O14.18'
_chemical_formula_weight         863.54
_chemical_melting_point          653
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.278(8)
_cell_angle_beta                 80.572(9)
_cell_angle_gamma                72.566(8)
_cell_formula_units_Z            1
_cell_length_a                   7.332(5)
_cell_length_b                   9.916(6)
_cell_length_c                   11.832(7)
_cell_measurement_reflns_used    1190
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.351
_cell_measurement_theta_min      2.34
_cell_volume                     755.9(8)
_computing_cell_refinement       'APEXII 2.10 (Bruker, 2008)'
_computing_data_collection       'APEXII 2.10 (Bruker, 2008)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device
;
Bruker-Nonius APEXII CCD area detector and D8 diffractometer
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.2 mm double-pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6939
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_sigmaI/netI    0.1699
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3698
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.34
_diffrn_source                   synchrotron
_diffrn_source_current           90.0
_diffrn_source_power             4.5
_diffrn_source_type              'Station 9.8, SRS, Daresbury'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
TWINABS-2008/4 (Bruker,2010) was used for absorption correction.
For component 1:
R(int) was 0.0832 before and 0.0286 after correction.
The Ratio of minimum to maximum transmission is 0.73.
For component 2:
R(int) was 0.0844 before and 0.0295 after correction.
The Ratio of minimum to maximum transmission is 0.73.
The \l/2 correction factor is Not present
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             439
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                2032
_reflns_number_total             3026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05559j.txt
_cod_data_source_block           MJR0602ABSD1
_cod_database_code               7106122