(Dimethylformamide-κ<i>O</i>)[2-methoxy-6-(2-pyridylmethyliminomethyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>^1^](thiocyanato-κ<i>N</i>)copper(II)
Bao, Qianqian; Chen, Xiaodan; Rong, Rong; Shi, Feifei; Acta Crystallographica Section E 66 (2010) m563–; doi:10.1107/S1600536810014212

data_2225872
_publ_section_title
;
 (Dimethylformamide-\k<i>O</i>)[2-methoxy-6-(2-pyridylmethyliminomethyl)phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>^1^](thiocyanato-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           HB5406
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m563
_journal_paper_doi               10.1107/S1600536810014212
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C14 H13 N2 O2) (N C S) (C3 H7 N O)]'
_chemical_formula_moiety         'C18 H20 Cu N4 O3 S'
_chemical_formula_sum            'C18 H20 Cu N4 O3 S'
_chemical_formula_weight         435.98
_chemical_name_systematic
;
(Dimethylformamide-\k<i>O</i>)[2-methoxy-6-(2-
pyridylmethyliminomethyl)phenolato-
\k^3^<i>N</i>,<i>N</i>,<i>O</i>^1^](thiocyanato-\k<i>N</i>)copper(II)
;
_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                83.251(2)
_cell_angle_beta                 72.0230(10)
_cell_angle_gamma                79.5300(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6768(9)
_cell_length_b                   10.9310(11)
_cell_length_c                   11.0689(12)
_cell_measurement_reflns_used    13380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.01
_cell_volume                     979.84(18)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       'Thin-slice \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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5129
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0390P)^2^+0.2715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                2679
_reflns_number_total             3392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5406.cif
_cod_data_source_block           I
_cod_database_code               2225872
_cod_database_fobs_code          2225872