Two ligand-length-tunable interpenetrating coordination networks with stable Zn2 unit as three-connected uninode and supramolecular topologies
Xu, Guohai; Lv, Jianyi; Guo, Peng; Zhou, Zhonggao; Du, Ziyi; Xie, Yongrong; CrystEngComm 15 (2013) 4473–; doi:10.1039/c3ce40117k

data_7210122
_publ_section_title
;
 Two ligand-length-tunable interpenetrating coordination networks with
 stable Zn2 unit as three-connected uninode and supramolecular topologies
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4473
_journal_paper_doi               10.1039/c3ce40117k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C36 H40 N2 O18 Zn4, 2(C H4 O)'
_chemical_formula_sum            'C38 H48 N2 O20 Zn4'
_chemical_formula_weight         1114.26
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.608(5)
_cell_angle_beta                 101.952(5)
_cell_angle_gamma                98.351(5)
_cell_formula_units_Z            2
_cell_length_a                   11.302(5)
_cell_length_b                   11.733(5)
_cell_length_c                   19.506(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      1.9
_cell_volume                     2381.2(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15868
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9618
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                5663
_reflns_number_total             9618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40117k.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2381.2(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7210122