(3,5-Dichlorosalicylaldehyde thiosemicarbazonato-κ^3^<i>S</i>,<i>N</i>^1^,<i>O</i>)(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)copper(II) dimethylformamide solvate
Wang, Yuan; Liu, Zheng; Gao, Jiong-Yang; Acta Crystallographica Section E 64 (2008) m633–m634; doi:10.1107/S1600536808008982

data_2218209
_publ_section_title
;(3,5-Dichlorosalicylaldehyde
 thiosemicarbazonato-\k^3^<i>S</i>,<i>N</i>^1^,<i>O</i>)(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)copper(II)
 dimethylformamide solvate
;
_journal_coeditor_code           OM2219
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m633
_journal_page_last               m634
_journal_paper_doi               10.1107/S1600536808008982
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C8 H5 Cl2 N3 O S) (C3 H 7 N O)], C3 H7 N O'
_chemical_formula_moiety         'C11 H12 Cl2 Cu N4 O2 S, C3 H7 N O'
_chemical_formula_sum            'C14 H19 Cl2 Cu N5 O3 S'
_chemical_formula_weight         471.84
_chemical_name_systematic
;
(3,5-Dichlorosalicylaldehyde
thiosemicarbazonato-\k^3^S,O,N)(<i>N</i>,<i>N</i>'-
dimethylformamide-\k<i>O</i>)copper(II) dimethylformamide solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.263(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4979(10)
_cell_length_b                   9.8057(12)
_cell_length_c                   21.744(2)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.758
_cell_measurement_theta_min      2.28
_cell_volume                     2019.5(4)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9869
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.7188
_exptl_absorpt_correction_T_min  0.5322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0377P)^2^+1.6178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                2587
_reflns_number_total             3558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2219.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      'P 21/n'
_cod_database_code               2218209
_cod_database_fobs_code          2218209