Bottom-Up Crystal Engineering toward Nanoporosity Exemplified by a Zinc Carboxylate Coordination Polymer Adopting a Tenorite Analogue Network Topology
Lu, Kuang-Lieh; Chen, Yen-Fu; Liu, Yen-Hsiang; Cheng, Yi-Wei; Liao, Rong-Tang; Wen, Yuh-Sheng; Crystal Growth & Design 5 (2005) 403–; doi:10.1021/cg049908h

data_4505066
_publ_section_title
;
 Bottom-Up Crystal Engineering toward Nanoporosity Exemplified by a Zinc
 Carboxylate Coordination Polymer Adopting a Tenorite Analogue Network
 Topology
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              403
_journal_paper_doi               10.1021/cg049908h
_journal_volume                  5
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H4 O8 Zn1'
_chemical_formula_sum            'C5 H K O8 Zn0.5'
_chemical_formula_weight         260.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-04-21T22:18:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.398(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3366(10)
_cell_length_b                   15.3829(10)
_cell_length_c                   11.1085(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1936.6(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.062311
_diffrn_orient_matrix_UB_12      -0.045892
_diffrn_orient_matrix_UB_13      -0.003121
_diffrn_orient_matrix_UB_21      -0.061965
_diffrn_orient_matrix_UB_22      -0.04603
_diffrn_orient_matrix_UB_23      0.005263
_diffrn_orient_matrix_UB_31      -0.007953
_diffrn_orient_matrix_UB_32      -0.001063
_diffrn_orient_matrix_UB_33      -0.08984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1834
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.7647
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Weighted transmission curves were used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0013(5)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+6.4384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                1339
_reflns_number_total             1708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049908hsi20040311_043407.cif
_cod_data_source_block           i5676
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C5 H K O8 Zn0.50'
_cod_database_code               4505066
_exptl_absorpt_factor_mur        0.258
_exptl_absorpt_correction_t_ave  0.7407
_diffrn_standards_decay_corr_max 1.009
_diffrn_standards_decay_corr_min 0.946