Two Porous Zinc Coordination Polymers with (10,3) Topological Features Based on a N-Centered Tripodal Ligand and the Conversion of a (10,3)-d Subnet to a (10,3)-a Subnet
Yao, Xiao-Qiang; Zhang, Ming-Dao; Hu, Jin-Song; Li, Yi-Zhi; Guo, Zi-Jian; Zheng, He-Gen; Crystal Growth & Design 11 (2011) 3039–; doi:10.1021/cg200315f

data_4500802
_publ_section_title
;
 Two Porous Zinc Coordination Polymers with (10,3) Topological Features
 Based on a N-Centered Tripodal Ligand and the Conversion of a (10,3)-d
 Subnet to a (10,3)-a Subnet
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3039
_journal_paper_doi               10.1021/cg200315f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'C59 H48 N14 O4 Zn2,  0.3(H4 O2), H1.20 O0.60, 2(N0.50 O1.50), N O3,  0.8(H2 O)'
_chemical_formula_sum            'C59 H52 N16 O12 Zn2'
_chemical_formula_weight         1307.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_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            2
_cell_length_a                   7.9114(11)
_cell_length_b                   14.2572(19)
_cell_length_c                   29.557(2)
_cell_measurement_reflns_used    5757
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.51
_cell_volume                     3333.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17988
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4922
_reflns_number_total             6530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200315f_si_002.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3333.8(7)
_cod_original_sg_symbol_H-M      P2221
_cod_database_code               4500802