Cobalt(II), Copper(II), and Zinc(II) Framework Systems Derived from Ditopic Pyridyl-Acetylacetone and Pyridyl-Pyrazole Ligands
Won, Tae-Jin; Clegg, Jack K.; Lindoy, Leonard F.; McMurtrie, John C.; Crystal Growth & Design 7 (2007) 972–; doi:10.1021/cg0700317

data_4504206
_publ_section_title
;
 Cobalt(II), Copper(II), and Zinc(II) Framework Systems Derived from
 Ditopic Pyridyl-Acetylacetone and Pyridyl-Pyrazole Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              972
_journal_paper_doi               10.1021/cg0700317
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C20 H20 N2 O4 S2 Zn, 2(C H4 O)'
_chemical_formula_sum            'C22 H28 N2 O6 S2 Zn'
_chemical_formula_weight         545.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 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            4
_cell_length_a                   14.8219(6)
_cell_length_b                   14.8219(6)
_cell_length_c                   11.5312(7)
_cell_measurement_reflns_used    14082
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8055
_cell_measurement_theta_min      2.2365
_cell_volume                     2533.3(2)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.07
_diffrn_standards_number         305
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multi-faced
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1840 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.035(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+1.3505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2923
_reflns_number_total             3110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0700317si20070110_094904.cif
_cod_data_source_block           lj62sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_Hall     P4abw2nw
_cod_original_sg_symbol_H-M      P41212
_cod_database_code               4504206