Two Metal-Carboxylate Frameworks Featuring Uncommon 2D + 3D and 3-Fold-Interpenetration: (3,5)-Connected Isomeric hms and gra Nets
Hou, Lei; Zhang, Jie-Peng; Chen, Xiao-Ming; Crystal Growth & Design 9 (2009) 2415–; doi:10.1021/cg801308u

data_4509369
_publ_section_title
;
 Two Metal-Carboxylate Frameworks Featuring Uncommon 2D + 3D and
 3-Fold-Interpenetration: (3,5)-Connected Isomeric hms and gra Nets
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2415
_journal_paper_doi               10.1021/cg801308u
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C35 H19 O10 Zn2'
_chemical_formula_weight         730.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.5748(7)
_cell_length_b                   16.5748(7)
_cell_length_c                   28.129(2)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.94
_cell_measurement_theta_min      2.45
_cell_volume                     6692.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Appex'
_diffrn_measurement_method       \w-scan
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23135
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8158
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2214
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                2798
_reflns_number_total             4398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801308usup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P6522
_cod_original_formula_sum        'C35 H19  O10 Zn2'
_cod_database_code               4509369