Dichlorido{<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}copper(II)
Saleh Salga, Muhammad; Khaledi, Hamid; Mohd Ali, Hapipah; Puteh, Rustam; Acta Crystallographica Section E 66 (2010) m508–; doi:10.1107/S1600536810011712

data_2225953
_publ_section_title
;
 Dichlorido{<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}copper(II)
;
_journal_coeditor_code           PV2266
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m508
_journal_paper_doi               10.1107/S1600536810011712
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Cl2 (C11 H17 N3)]'
_chemical_formula_moiety         'C11 H17 Cl2 Cu N3'
_chemical_formula_sum            'C11 H17 Cl2 Cu N3'
_chemical_formula_weight         325.72
_chemical_name_systematic
;
Dichlorido{<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-[1-(2-
pyridyl)ethylidene]ethane-1,2-diamine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}copper(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.81448(12)
_cell_length_b                   9.90297(13)
_cell_length_c                   14.21414(18)
_cell_measurement_reflns_used    7155
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.51
_cell_volume                     1381.51(3)
_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, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.8756
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details 'Flack (1983), 1022 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0165
_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^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0427
_reflns_number_gt                2378
_reflns_number_total             2439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2266.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        1381.51(2)
_cod_database_code               2225953
_cod_database_fobs_code          2225953