Supramolecular Networks in Crystals of Metal(II) Complexes with Water-Soluble Salicylaldehyde-2-sulfobenzoylhydrazone Anion Ligand
Wu, La-Mei; Teng, Han-Bing; Feng, Xi-Chun; Ke, Xian-Bing; Zhu, Qi-Feng; Su, Jiang-Tao; Xu, Wen-Jin; Hu, Xian-Ming; Crystal Growth & Design 7 (2007) 1337–; doi:10.1021/cg070196f

data_4504281
_publ_section_title
;
 Supramolecular Networks in Crystals of Metal(II) Complexes with
 Water-Soluble Salicylaldehyde-2-sulfobenzoylhydrazone Anion Ligand
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1337
_journal_paper_doi               10.1021/cg070196f
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C28 H48 Cu2 N4 O24 S2'
_chemical_formula_weight         1015.90
_space_group_IT_number           2
_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                77.358(2)
_cell_angle_beta                 76.905(2)
_cell_angle_gamma                84.316(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6787(9)
_cell_length_b                   11.1756(13)
_cell_length_c                   12.6173(15)
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.25
_cell_volume                     1027.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      292(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7650
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.7093
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.3306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                4077
_reflns_number_total             4399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070196fsi20070227_112546.cif
_cod_data_source_block           complew_5_am
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504281