A crystalline zinc(II) complex showing hollow hexagonal tubular morphology evolution, selective dye absorption and unique response to UV irradiation
Shi, Yi-Xiang; Li, Wu-Xiang; Chen, Huan-Huan; Young, David James; Zhang, Wen-Hua; Lang, Jian-Ping; Chem. Commun.  (2017) –; doi:10.1039/C7CC02704D

data_7120040
_publ_section_title
;
 A crystalline zinc(II) complex showing hollow hexagonal tubular
 morphology evolution, selective dye absorption and unique response to UV
 irradiation
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02704D
_journal_year                    2017
_chemical_formula_sum            'C19 H16 Cl3 N3 Zn'
_chemical_formula_weight         457.76
_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
_audit_update_record
;
2017-01-07 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                114.391(5)
_cell_angle_beta                 108.320(4)
_cell_angle_gamma                99.463(4)
_cell_formula_units_Z            6
_cell_length_a                   13.1507(5)
_cell_length_b                   16.4126(8)
_cell_length_c                   16.7567(8)
_cell_measurement_reflns_used    8109
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.6040
_cell_measurement_theta_min      3.4660
_cell_volume                     2940.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29610
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.581
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.581
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0858
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2792
_reflns_number_gt                8225
_reflns_number_total             12016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc02704d2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

2017-11-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C57 H47 Cl9 N9 Zn3'
_cod_original_formula_weight         1373.26
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2940.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7120040