Pre-design and synthesis of a five-fold interpenetrated pcu-type porous coordination polymer and its CO2/CO separation
Duan, Jingui; Cao, Haifei; Wang, Suna; Wang, Yang; Lyu, Hongliang; Krishna, Rajamani; Lu, Zhiyong; Jin, Wanqin; CrystEngComm  (2017) –; doi:10.1039/C7CE01649B

data_7229425
_publ_section_title
;
 Pre-design and synthesis of a five-fold interpenetrated pcu-type porous
 coordination polymer and its CO2/CO separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01649B
_journal_year                    2017
_chemical_formula_sum            'C66 H46 N6 O21 Zn4'
_chemical_formula_weight         1520.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1pv9pj
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.929(2)
_cell_angle_beta                 92.438(2)
_cell_angle_gamma                94.814(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2432(15)
_cell_length_b                   21.829(3)
_cell_length_c                   25.837(4)
_cell_measurement_reflns_used    3858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.987
_cell_measurement_theta_min      2.363
_cell_volume                     6232.2(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.2299
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31713
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.897
_exptl_absorpt_coefficient_mu    0.803
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.810
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00057(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         21754
_refine_ls_number_restraints     1490
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0845
_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^)+(0.0682P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9187
_reflns_number_total             21754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01649b2.cif
_cod_data_source_block           as
_cod_original_cell_volume        6232.3(15)
_cod_database_code               7229425
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.924
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
_shelx_res_checksum              14293