Zinc(ii) complexes of constrained antiviral macrocycles.
Ross, Allison; Choi, Jong-Ha; Hunter, Tina M.; Pannecouque, Christophe; Moggach, Stephen A.; Parsons, Simon; De Clercq, Erik; Sadler, Peter J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6408–6418; doi:10.1039/c2dt30140g

data_7019116
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Zinc(ii) complexes of constrained antiviral macrocycles.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6408
_journal_page_last               6418
_journal_paper_doi               10.1039/c2dt30140g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C42 H56 Cl1 N4 Zn1'
_chemical_formula_sum            'C42 H56 Cl N4 Zn'
_chemical_formula_weight         717.77
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_date             08-08-15
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 95.597(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5797(11)
_cell_length_b                   29.3304(12)
_cell_length_c                   13.1572(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     9440.2(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33746
_diffrn_reflns_theta_full        26.481
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_min         1.389
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3064
_exptl_crystal_recrystallization_method
;

;
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Summary and Remarks : N = NOTE, W = WARNING, E = ERROR

N: No S.U.'s (esd) on observed/calculated parameters.
N: Number of Ignored Lines on INPUT ...................................... 4
of which blank in column 1 ..................................... 4
W: Number of unusual anisotropic displacement parameters ................. 9
N: Total Potential Solvent Accessible Void Vol .................. 2951.1 Ang^3^
N: Electron Count / Cell = 489 - To be included in D(calc), F000 & Mol.Wght.

;
_refine_diff_density_max         1.70
_refine_diff_density_min         -1.80
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9423
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9694
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.000372
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2018
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2018
_reflns_limit_h_max              30
_reflns_limit_h_min              -30
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                6280
_reflns_number_total             9733
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1231
_oxford_refine_ls_scale          0.13945(7)
_oxford_reflns_number_all        9694
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'ps8010 in C2/c'
_cod_data_source_file            c2dt30140g.txt
_cod_data_source_block           ps8010
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C42 H56 Cl1 N4 Zn1'
_cod_database_code               7019116