Hysteretic carbon dioxide sorption in a novel copper(II)-indazole-carboxylate porous coordination polymer
Chris S. Hawes; Ravichandar Babarao; Matthew R. Hill; Keith F. White; Brendan F. Abrahams; Paul E. Kruger; Chem.Commun. 48 (2012) 11558–; doi:10.1039/c2cc37453f

data_7108620
_publ_section_title
;
 Hysteretic carbon dioxide sorption in a novel
 copper(II)-indazole-carboxylate porous coordination polymer
;
_journal_name_full               Chem.Commun.
_journal_page_first              11558
_journal_paper_doi               10.1039/c2cc37453f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C16 H10 Cu N4 O4'
_chemical_formula_sum            'C16 H10 Cu N4 O4'
_chemical_formula_weight         385.82
_chemical_name_systematic
;
?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-06-11
_audit_creation_method
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   33.6966(8)
_cell_length_b                   33.6966(8)
_cell_length_c                   4.78817(13)
_cell_measurement_reflns_used    6002
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      73.6333
_cell_measurement_theta_min      2.6204
_cell_volume                     4708.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
1 omega -113.00 -64.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -40.0313 -149.0000 -77.0000 49

2 omega 17.00 112.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 40.0313 37.0000 -60.0000 95

3 omega 105.00 148.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 107.7801 61.0000 90.0000 43

4 omega 33.00 97.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 107.7801 -45.0000 30.0000 64

5 omega 65.00 92.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 107.7801 -45.0000 -150.0000 27

6 omega 152.00 178.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 107.7801 61.0000 90.0000 26

7 omega 26.00 106.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 107.7801 -94.0000 60.0000 80

8 omega -114.00 -10.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -40.0313 -57.0000 90.0000 104

9 omega -49.00 36.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -40.0313 37.0000 -120.0000 85

10 omega 80.00 178.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 107.7801 45.0000 -30.0000 98

11 omega 94.00 178.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 107.7801 125.0000 0.0000 84

12 omega 77.00 178.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 107.7801 30.0000 -90.0000 101

13 omega 77.00 178.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 107.7801 30.0000 -180.0000 101

14 omega -114.00 -10.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -40.0313 -57.0000 -180.0000 104

15 omega 1.00 4.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 40.0313 -99.0000 -30.0000 3
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0300942000
_diffrn_orient_matrix_UB_12      -0.0368139000
_diffrn_orient_matrix_UB_13      0.2154899000
_diffrn_orient_matrix_UB_21      0.0137413000
_diffrn_orient_matrix_UB_22      -0.0332648000
_diffrn_orient_matrix_UB_23      -0.1294016000
_diffrn_orient_matrix_UB_31      0.0411302000
_diffrn_orient_matrix_UB_32      0.0180305000
_diffrn_orient_matrix_UB_33      0.2008455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9622
_diffrn_reflns_theta_full        73.80
_diffrn_reflns_theta_max         73.80
_diffrn_reflns_theta_min         2.62
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1755
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+8.2019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                1969
_reflns_number_total             2092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37453f.txt
_cod_data_source_block           2
_cod_database_code               7108620
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97