A pcu-type metal‒organic framework based on covalently quadruple cross-linked supramolecular building blocks (SBBs): structure and adsorption properties
Li, Chuanqiang; Qiu, Wenge; Shi, Wei; Song, Haibin; Bai, Guangmei; He, Hong; Li, Jian; Zaworotko, Michael J.; CrystEngComm 14 (2012) 1929–; doi:10.1039/c2ce06384k

data_7207458
_publ_section_title
;
 A pcu-type metal--organic framework based on covalently quadruple
 cross-linked supramolecular building blocks (SBBs): structure and
 adsorption properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1929
_journal_paper_doi               10.1039/c2ce06384k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C54 H41 Cu6 N O36'
_chemical_formula_weight         1661.2
_chemical_name_systematic
;
?
;
_space_group_IT_number           124
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2c'
_symmetry_space_group_name_H-M   'P 4/m c c'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5670(6)
_cell_length_b                   23.5670(6)
_cell_length_c                   46.997(2)
_cell_measurement_reflns_used    10243
_cell_measurement_temperature    123(0)
_cell_measurement_theta_max      29.2986
_cell_measurement_theta_min      2.4828
_cell_volume                     26102.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(0)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source''
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50904
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8002
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.537
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         11668
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.541
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1801P)^2^+127.8959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                7278
_reflns_number_total             11668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06384k.txt
_cod_data_source_block           p110416d
_cod_original_sg_symbol_H-M      P4/mcc
_cod_original_formula_sum        'C54 H41 Cu6 N1 O36'
_cod_database_code               7207458