Selective CO<sub>2</sub> adsorption by a new metal-organic framework: synergy between open metal sites and a charged imidazolinium backbone.
Kochetygov, Ilia; Bulut, Safak; Asgari, Mehrdad; Queen, Wendy L.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10527–10535; doi:10.1039/c8dt01247d

data_7046404
_publ_section_title
;
 Selective CO<sub>2</sub> adsorption by a new metal-organic framework:
 synergy between open metal sites and a charged imidazolinium backbone.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10527
_journal_page_last               10535
_journal_paper_doi               10.1039/c8dt01247d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C19 H19 Cu N2 O5, N O3'
_chemical_formula_sum            'C19 H19 Cu N3 O8'
_chemical_formula_weight         480.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8332(4)
_cell_length_b                   9.26780(10)
_cell_length_c                   24.5582(2)
_cell_measurement_reflns_used    7442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4830
_cell_measurement_theta_min      1.5640
_cell_volume                     4058.84(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.786
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      0.00 360.00   1.00    2.00    --    0.00   0.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0071790000
_diffrn_orient_matrix_UB_12      0.0363016000
_diffrn_orient_matrix_UB_13      0.0232636000
_diffrn_orient_matrix_UB_21      -0.0001552000
_diffrn_orient_matrix_UB_22      0.0627534000
_diffrn_orient_matrix_UB_23      -0.0139720000
_diffrn_orient_matrix_UB_31      -0.0371747000
_diffrn_orient_matrix_UB_32      -0.0072923000
_diffrn_orient_matrix_UB_33      -0.0044125000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.67522
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.786
_diffrn_reflns_Laue_measured_fraction_max 0.729
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17084
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        23.899
_diffrn_reflns_theta_max         25.470
_diffrn_reflns_theta_min         1.576
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       'oval-cut emerald color'
_exptl_crystal_F_000             1968
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1107P)^2^+8.3969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3014
_reflns_number_total             3204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01247d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7046404--7046406.cif.'
_cod_database_code               7046404
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 72.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.47
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C00V-C00U
 1.55 with sigma of 0.005
 O004-H004
 0.85 with sigma of 0.01
 C00U-H004
 1.936529 with sigma of 0.02
 Cu01-H004
 2.744332 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00C), C00R(H00D,H00F), C00U(H00G,H00K)
3.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00N(H00N), C00P(H00P), C00S(H00S)
3.c Idealised Me refined as rotating group:
 C00V(H00M,H00O,H00Q)
;
_shelx_res_checksum              54723
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.899