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_4509370
_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            'C89 H49 O24 Zn5'
_chemical_formula_weight         1829.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 96.420(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.783(6)
_cell_length_b                   28.062(11)
_cell_length_c                   13.894(5)
_cell_measurement_reflns_used    1694
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.04
_cell_measurement_theta_min      2.44
_cell_volume                     6503(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.1650
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16756
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.9103
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8898
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0003P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                3993
_reflns_number_total             8898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801308usup2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4509370