Dinuclear zinc(II) complexes of symmetric Schiff-base ligands with extended quinoline sidearms.
Prema, Dipesh; Wiznycia, Alexander V.; Scott, Benjamin M. T.; Hilborn, Jessica; Desper, John; Levy, Christopher J.; Dalton transactions (Cambridge, England : 2003)  (2007) 4788–4796; doi:10.1039/b709454j

data_7006162
_publ_section_title
;
 Dinuclear zinc(II) complexes of symmetric Schiff-base ligands with
 extended quinoline sidearms.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4788
_journal_page_last               4796
_journal_paper_doi               10.1039/b709454j
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_formula_moiety
;
(C32 H36 N4 Cl4 Zn2) (C H2 Cl2)
;
_chemical_formula_sum            'C33 H38 Cl6 N4 Zn2'
_chemical_formula_weight         834.11
_chemical_name_systematic
;
AL-3-190 cyclohexanediamine bis(8-iPr-quinoline-1-CHO imine)
;
_space_group_IT_number           1
_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                116.747(14)
_cell_angle_beta                 91.053(12)
_cell_angle_gamma                115.182(15)
_cell_formula_units_Z            2
_cell_length_a                   13.045(3)
_cell_length_b                   13.450(3)
_cell_length_c                   14.109(3)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.25
_cell_volume                     1931.9(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1111
_diffrn_reflns_av_sigmaI/netI    0.4507
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20018
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         14246
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.3086
_refine_ls_R_factor_gt           0.0985
_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          0.1988
_refine_ls_wR_factor_ref         0.2738
_reflns_Friedel_coverage         0.725
_reflns_number_gt                4531
_reflns_number_total             14246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709454j.txt
_cod_data_source_block           al0306m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1931.8(8)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7006162