Dichloridobis(2-{1-[2-(1<i>H</i>-indol-3-yl)ethyliminio]ethyl}phenolate-κ<i>O</i>)zinc(II)‒2-{1-[2-(1<i>H</i>-indol-3-yl)ethyliminio]ethyl}phenolate (1/2)
Ali, Hapipah M.; Mohamed Mustafa, Mohamed Ibrahim; Rizal, Mohd. Razali; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m718–m719; doi:10.1107/S1600536808011161

data_2218233
_publ_section_title
;Dichloridobis(2-{1-[2-(1<i>H</i>-indol-3-yl)ethyliminio]ethyl}phenolate-\k<i>O</i>)zinc(II)--2-{1-[2-(1<i>H</i>-indol-3-yl)ethyliminio]ethyl}phenolate
 (1/2)
;
_journal_coeditor_code           SG2225
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m718
_journal_page_last               m719
_journal_paper_doi               10.1107/S1600536808011161
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Cl2 (C18 H18 N2 O)2], 2C18 H18 N2 O'
_chemical_formula_moiety         'C36 H36 Cl2 N4 O2 Zn1, 2(C18 H18 N2 O)'
_chemical_formula_sum            'C72 H72 Cl2 N8 O4 Zn'
_chemical_formula_weight         1249.65
_chemical_name_systematic
;Dichloridobis(2-{1-[2-(1<i>H</i>-indol-3-yl)ethyliminio]ethyl}phenolate-
\k<i>O</i>)zinc(II)--2-{1-[2-(1<i>H</i>-indol-3-yl)ethyliminio]ethyl}phenolate
(1/2)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 112.5660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.8073(4)
_cell_length_b                   9.17540(10)
_cell_length_c                   14.3265(2)
_cell_measurement_reflns_used    8552
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.4
_cell_volume                     3132.68(8)
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36333
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.304
_refine_ls_abs_structure_details 'Flack (1983), 3669 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0481P)^2^+0.6205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                6008
_reflns_number_total             7190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2225.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        3132.67(7)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2218233
_cod_database_fobs_code          2218233