Coordination networks incorporating halogen-bond donor sites and azobenzene groups
Fernandez-Palacio, Francisco; Saccone, Marco; Priimagi, Arri; Terraneo, Giancarlo; Pilati, Tullio; Metrangolo, Pierangelo; Resnati, Giuseppe; CrystEngComm 18 (2016) 2251–; doi:10.1039/C6CE00059B

data_7224256
_publ_section_title
;
 Coordination networks incorporating halogen-bond donor sites and
 azobenzene groups
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2251
_journal_paper_doi               10.1039/C6CE00059B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'2(C16 H11 I3 N3 O4 1-), 2(C10 H8 N2), Zn 2+, 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H52 I6 N12 O10 Zn'
_chemical_formula_weight         1903.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.893(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0554(18)
_cell_length_b                   11.3346(9)
_cell_length_c                   22.9563(18)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.24
_cell_volume                     6184.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL
_computing_structure_refinement
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_solution
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58923
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    3.461
_exptl_absorpt_correction_T_max  0.5769
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.721
_refine_diff_density_min         -3.648
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         10264
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+112.7417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                8277
_reflns_number_total             10264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00059b2.cif
_cod_data_source_block           ico84_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_refine_ls_hydrogen_treatment' value 'NOREF' changed to 'noref'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224255--7224257.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7224256