Synthesis of an exceptional water-stable two-fold interpenetrated Zn(ii)-paddlewheel metal‒organic framework
Wang, Jingjing; Zhang, Jun; Jin, Fengyan; Luo, Yanping; Wang, Shufen; Zhang, Zaiyong; Wu, Yong; Liu, Hongke; Lu, Jack Y.; Fang, Min; CrystEngComm 17 (2015) 5906–; doi:10.1039/C5CE01192B

data_7221590
_publ_section_title
;
 Synthesis of an exceptional water-stable two-fold interpenetrated
 Zn(ii)-paddlewheel metal--organic framework
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5906
_journal_paper_doi               10.1039/C5CE01192B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C38 H24 N2 O8 Si Zn2'
_chemical_formula_weight         795.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9160(12)
_cell_length_b                   13.9160(12)
_cell_length_c                   21.142(4)
_cell_measurement_reflns_used    31404
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.1055
_cell_measurement_theta_min      2.4195
_cell_volume                     4094.3(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29346
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid-like
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+11.3582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                2022
_reflns_number_total             2287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01192b2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7221590--7221591.cif.'
_cod_original_cell_volume        4094.2(9)
_cod_database_code               7221590