<i>rac</i>-Bis[μ-<i>N</i>-salicylidene-<i>N</i>'-(α-phenylsulfanylmethyl-2-oxidobenzyl)propylenediamine-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>,<i>O</i>']nickel(II) dichloromethane solvate
Berkessel, Albrecht; Bolte, Michael; Acta Crystallographica Section E 60 (2004) m387–m389; doi:10.1107/S1600536804004611

data_2203453
_publ_section_title
;<i>rac</i>-Bis[\m-<i>N</i>-salicylidene-<i>N</i>'-(\a-phenylsulfanylmethyl-2-oxidobenzyl)propylenediamine-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>,<i>O</i>']nickel(II)
 dichloromethane solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m387
_journal_page_last               m389
_journal_paper_doi               10.1107/S1600536804004611
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni2 (C24 H24 N2 O2 S1)2], C H2 Cl2'
_chemical_formula_moiety         'C48 H48 N4 Ni2 O4 S2, C H2 Cl2'
_chemical_formula_sum            'C49 H50 Cl2 N4 Ni2 O4 S2'
_chemical_formula_weight         1011.37
_chemical_name_systematic        ?
_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                 97.820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.380(2)
_cell_length_b                   7.9760(10)
_cell_length_c                   22.950(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     4602.6(8)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3487
_diffrn_reflns_theta_full        55.03
_diffrn_reflns_theta_max         55.03
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.327
_exptl_absorpt_correction_T_max  0.5178
_exptl_absorpt_correction_T_min  0.3265
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al. 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.410
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.1268
_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^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3107
_refine_ls_wR_factor_ref         0.3327
_reflns_number_gt                2268
_reflns_number_total             2855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6176.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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203453
_cod_database_fobs_code          2203453