Bis{μ-2-(1<i>H</i>-indol-3-yl)-<i>N</i>'-[1-(5-methyl-2-oxidophenyl)ethylidene]acetohydrazidato}bis[aquazinc(II)] dimethyl sulfoxide tetrasolvate
Zuraini, Kadir; Ali, Hapipah M.; Puvaneswary, Subramaniam; Robinson, Ward T.; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m1047–; doi:10.1107/S1600536808022034

data_2219168
_publ_section_title
;Bis{\m-2-(1<i>H</i>-indol-3-yl)-<i>N</i>'-[1-(5-methyl-2-oxidophenyl)ethylidene]acetohydrazidato}bis[aquazinc(II)]
 dimethyl sulfoxide tetrasolvate
;
_journal_coeditor_code           SI2100
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1047
_journal_paper_doi               10.1107/S1600536808022034
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn2 (C19 H17 N3 O2)2 (H2 O)2], 4C2 H6 O S'
_chemical_formula_moiety         'C38 H38 N6 O6 Zn2, 4(C2 H6 O S)'
_chemical_formula_sum            'C46 H62 N6 O10 S4 Zn2'
_chemical_formula_weight         1118.00
_chemical_name_systematic
;
Bis{\m-2-(1<i>H</i>-indol-3-yl)-N'-[1-(5-methyl-2-
oxidophenyl)ethylidene]acetohydrazidato}bis[aquazinc(II)] dimethyl sulfoxide
tetrasolvate
;
_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                85.519(2)
_cell_angle_beta                 84.920(2)
_cell_angle_gamma                84.251(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5271(2)
_cell_length_b                   8.8849(3)
_cell_length_c                   16.8279(5)
_cell_measurement_reflns_used    2055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.4
_cell_volume                     1260.44(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.1134
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13526
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.8070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                3700
_reflns_number_total             5739
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2100.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 '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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_database_code               2219168
_cod_database_fobs_code          2219168