A Series of Metal‒Organic Frameworks Built of Triazolate-Trinuclear and Paddlewheel Units: Solid-Solution Framework Approach for Optimizing CO2Adsorption and Separation
Deng, Mingli; Yang, Feilong; Yang, Pan; Li, Zhouxun; Sun, Jinyu; Yang, Yongtai; Chen, Zhenxia; Weng, Linhong; Ling, Yun; Zhou, Yaming; Crystal Growth & Design 15 (2015) 5794–; doi:10.1021/acs.cgd.5b01155

data_4513686
_publ_section_title
;
 A Series of Metal--Organic Frameworks Built of Triazolate-Trinuclear and
 Paddlewheel Units: Solid-Solution Framework Approach for Optimizing
 CO2Adsorption and Separation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5794
_journal_paper_doi               10.1021/acs.cgd.5b01155
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C39 H42 N10 O17.5 Zn5'
_chemical_formula_weight         1257.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.578(8)
_cell_length_b                   19.131(10)
_cell_length_c                   25.039(14)
_cell_measurement_reflns_used    904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.104
_cell_measurement_theta_min      2.628
_cell_volume                     7462(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.794
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25317
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.324
_diffrn_reflns_theta_min         1.872
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0573
_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^)+(0.1202P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4068
_reflns_number_total             5536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01155_si_002.cif
_cod_data_source_block           MAC-4-AB0.5
_cod_depositor_comments
'Adding full bibliography for 4513682--4513688.cif.'
_cod_original_formula_sum        'C39 H42 N10 O17.50 Zn5'
_cod_database_code               4513686
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.853