The diversity of Zn(ii) coordination networks composed of multi-interactive ligand TPHAP−via weak intermolecular interaction
Kojima, Tatsuhiro; Yamada, Tomofumi; Yakiyama, Yumi; Ishikawa, Eri; Morita, Yasushi; Ebihara, Masahiro; Kawano, Masaki; CrystEngComm 16 (2014) 6335–; doi:10.1039/c3ce42382d

data_7216826
_publ_section_title
;
 The diversity of Zn(ii) coordination networks composed of
 multi-interactive ligand TPHAP&#x2212;via weak intermolecular interaction
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6335
_journal_paper_doi               10.1039/c3ce42382d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'(Zn 2+), (I 1-), (C22 H12 N9 1-), 6(C1 H4 O1), 2(C6 H5 N1 O2)'
_chemical_formula_sum            'C40 H46 I N11 O10 Zn'
_chemical_formula_weight         1033.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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            36
_cell_length_a                   44.006(1)
_cell_length_b                   44.006(1)
_cell_length_c                   28.267(1)
_cell_measurement_reflns_used    140618
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      1.49
_cell_volume                     47406(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'Crystal Clear (Molecular Structure Corporation, 2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'RIGAKU Mercury CCD system'
_diffrn_measurement_method       'oscillation method, \w scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'KEK PF-AR NW2 beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            140618
_diffrn_reflns_theta_full        24.42
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.0643
_exptl_absorpt_correction_T_min  0.8029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON MULABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             18936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.123
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         12797
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3556
_refine_ls_wR_factor_ref         0.3849
_reflns_number_gt                7155
_reflns_number_total             12797
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce42382d.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7216826