<i>catena</i>-Poly[[[<i>N</i>,<i>N</i>'-bis(3-methoxybenzylidene)ethylenediamine]copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Khalaji, Aliakbar Dehno; Hadadzadeh, Hassan; Gotoh, Kazuma; Ishida, Hiroyuki; Acta Crystallographica Section E 65 (2009) m70–; doi:10.1107/S1600536808041925

data_2220578
_publ_section_title
<i>catena</i>-Poly[[[<i>N</i>,<i>N</i>'-bis(3-methoxybenzylidene)ethylenediamine]copper(I)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
_journal_coeditor_code           LH2744
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m70
_journal_paper_doi               10.1107/S1600536808041925
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (N C S) (C18 H20 N2 O2)]'
_chemical_formula_moiety         'C19 H20 Cu N3 O2 S '
_chemical_formula_sum            'C19 H20 Cu N3 O2 S'
_chemical_formula_weight         417.99
_chemical_name_systematic
;
<i>catena</i>-Poly[[[<i>N</i>,<i>N</i>'-bis(3-
methoxybenzylidene)ethylenediamine]copper(I)]-
\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
;
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.1245(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.1316(3)
_cell_length_b                   23.5113(9)
_cell_length_c                   10.1597(4)
_cell_measurement_reflns_used    22727
_cell_measurement_temperature    193.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.1
_cell_volume                     1856.27(12)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC, 2004) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28362
_diffrn_reflns_theta_full        29.986
_diffrn_reflns_theta_max         29.986
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             864.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.7637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                4614
_reflns_number_total             5395
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2744.cif
_cod_data_source_block           I
_cod_original_cell_volume        1856.27(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H20 Cu N3 O2 S '
_cod_database_code               2220578
_cod_database_fobs_code          2220578