Microporous Metal-Organic Framework Stabilized by Balanced Multiple Host-Couteranion Hydrogen-Bonding Interactions for High-Density CO2 Capture at Ambient Conditions.
Ye, Yingxiang; Xiong, Shunshun; Wu, Xiaonan; Zhang, Liuqin; Li, Ziyin; Wang, Lihua; Ma, Xiuling; Chen, Qian-Huo; Zhang, Zhangjing; Xiang, Shengchang; Inorganic chemistry 55 (2015) 292–; doi:10.1021/acs.inorgchem.5b02316

data_4344839
_publ_section_title
;
 Microporous Metal-Organic Framework Stabilized by Balanced Multiple
 Host-Couteranion Hydrogen-Bonding Interactions for High-Density CO2
 Capture at Ambient Conditions.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              292
_journal_paper_doi               10.1021/acs.inorgchem.5b02316
_journal_volume                  55
_journal_year                    2015
_chemical_formula_moiety
'0.5(C72 H48 Cl2 Cu8 N24 O24), 8(N0.38 O1.13)'
_chemical_formula_sum            'C36 H24 Cl Cu4 N15 O21'
_chemical_formula_weight         1292.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9585(4)
_cell_length_b                   13.9585(4)
_cell_length_c                   20.0529(8)
_cell_measurement_temperature    150
_cell_volume                     3907.1(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7671
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.985
_diffrn_reflns_theta_min         3.858
_exptl_absorpt_coefficient_mu    2.066
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1139
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+8.1941P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1054
_reflns_number_total             1139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02316_si_002.cif
_cod_data_source_block           FJU-14-NO3
_cod_original_cell_volume        3907.1(3)
_cod_database_code               4344839
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.683
_shelx_estimated_absorpt_t_min   0.576
_olex2_refinement_description
;
1. Shared sites
{C6, N1}
2. Others
 Fixed Sof: N2(0.5) N1(0.25) C5(0.25) C2(0.5) H2(0.5) C1(0.25) C3(0.5) H3(0.5)
 O1(0.5) C6(0.25) O2(0.375) N3(0.1875) O3(0.1875)
 Fixed U12: Cu1(0) Cl1(0) OW(0) O2(0) N3(0) O3(0)
 Fixed U13: Cu1(0) Cl1(0) OW(0) N3(0) O3(0)
 Fixed U23: Cu1(0) Cl1(0) OW(0) O2(0) N3(0) O3(0)
 Fixed Uiso: H4(0.102) H2(0.045) H3(0.092)
 Fixed X: Cl1(0) H4(0.3574) H2(0.2828) H3(0.3023) N3(0.5) O3(0.5)
 Fixed Y: Cu1(0) Cl1(0) H4(-0.1427) H2(-0.0836) OW(0) H3(-0.101) O2(0) N3(0)
 O3(0)
 Fixed Z: Cu1(0) Cl1(0) C4(-0.25) H4(-0.25) H2(-0.1317) OW(0) H3(-0.1732)
;
_shelx_res_checksum              92702
_shelx_hkl_checksum              65297
_shelx_fab_checksum              84782
_olex2_submission_special_instructions 'No special instructions were received'