Synthesis and structures of bimetallic and polymeric zinc coordination compounds supported by salicylaldiminato and anilido-aldimine ligands.
Doyle, David J.; Gibson, Vernon C.; White, Andrew J. P.; Dalton transactions (Cambridge, England : 2003)  (2007) 358–363; doi:10.1039/b615080b

data_7005034
_publ_section_title
;
 Synthesis and structures of bimetallic and polymeric zinc coordination
 compounds supported by salicylaldiminato and anilido-aldimine ligands.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              358
_journal_page_last               363
_journal_paper_doi               10.1039/b615080b
_journal_year                    2007
_chemical_formula_sum            'C38 H60 N2 O2 Zn2'
_chemical_formula_weight         707.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1320(8)
_cell_length_b                   18.8215(7)
_cell_length_c                   23.1100(9)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.5695
_cell_measurement_theta_min      3.8450
_cell_volume                     7886.8(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       \w
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35788
_diffrn_reflns_theta_full        32.61
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.95857
_exptl_absorpt_correction_T_min  0.67462
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.260(12)
_refine_ls_extinction_coef       0.00067(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         12497
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0692P)^2^+11.1334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                11979
_reflns_number_total             12497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615080b.txt
_cod_data_source_block           Compound_2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      Aba2
_cod_database_code               7005034
_refine_ls_r_factor_obs+         0.0646
_refine_ls_wr_factor_obs+        0.1524
_refine_ls_abs_structure_flack+  0.260(12)
_refine_ls_r_factor_obs-         0.0726
_refine_ls_wr_factor_obs-        0.1715
_refine_ls_abs_structure_flack-  0.740(12)