[μ-1,2-Bis(salicyloyl)hydrazine(4{-})]bis[(ethylenediamine)zinc(II)] dimethylformamide disolvate dihydrate
Wang, Zeng-You; Liu, Shi-Xiong; Acta Crystallographica Section E 63 (2007) m3105–m3106; doi:10.1107/S1600536807057212

data_2216459
_publ_section_title
;
 [\m-1,2-Bis(salicyloyl)hydrazine(4{-})]bis[(ethylenediamine)zinc(II)]
 dimethylformamide disolvate dihydrate
;
_journal_coeditor_code           GG3120
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3105
_journal_page_last               m3106
_journal_paper_doi               10.1107/S1600536807057212
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn2 (C14 H8 N2 O4) (C2 H8 N2)2], 2C3 H7 N O, 2H2 O'
_chemical_formula_moiety         'C18 H24 N6 O4 Zn2, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C24 H42 N8 O8 Zn2'
_chemical_formula_weight         701.40
_chemical_name_systematic
;
[\m-1,2-Bis(salicyloyl)hydrazine(4-)]bis[(ethylenediamine)zinc(II)]
bis(dimethylformamide) solvate dihydrate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.606(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.715(14)
_cell_length_b                   8.812(4)
_cell_length_c                   13.522(6)
_cell_measurement_reflns_used    13504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      3.02
_cell_volume                     3086(3)
_computing_cell_refinement       'TEXRAY (MSC, 1999)'
_computing_data_collection       'TEXRAY (MSC, 1999)'
_computing_data_reduction        'TEXSAN (MSC, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13504
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(TEXRAY; MSC, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+3.1677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                2537
_reflns_number_total             3191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3120.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_cell_volume        3086(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216459
_cod_database_fobs_code          2216459