Water Stable Metal‒Organic Framework Evolutionally Formed from a Flexible Multidentate Ligand with Acylamide Groups for Selective CO2Adsorption
Lu, Zhiyong; Xing, Hang; Sun, Ran; Bai, Junfeng; Zheng, Baishu; Li, Yizhi; Crystal Growth & Design 12 (2012) 1081–; doi:10.1021/cg201594p

data_4505578
_publ_section_title
;
 Water Stable Metal--Organic Framework Evolutionally Formed from a
 Flexible Multidentate Ligand with Acylamide Groups for Selective
 CO2Adsorption
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1081
_journal_paper_doi               10.1021/cg201594p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety
'2(C15 H18 Cu N3 O12), Cu H12 O6, 3(H0.80 O0.40),  1.8(H2 O)'
_chemical_formula_sum            'C30 H54 Cu3 N6 O33'
_chemical_formula_weight         1217.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.5182(16)
_cell_length_b                   13.5182(16)
_cell_length_c                   54.861(9)
_cell_measurement_reflns_used    727
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.11
_cell_volume                     8682(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            14919
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7809
_exptl_absorpt_correction_T_min  0.7181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABA, (Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3762
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0501
_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^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                1351
_reflns_number_total             1905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201594p_si_002.cif
_cod_data_source_block           complex4
_cod_original_sg_symbol_H-M      'R-3c  '
_cod_database_code               4505578