Crystal structure of (isothiocyanato)(2-pyridinecarboxaldehydebenzoyl- hydrazonato)copper(I), Cu(C~13~H~10~N~3~O)(NCS)
Batistakis, Chrysostomos; Gan, Yu; Cardin, Christine J.; Paschalidis, Damianos G.; Kavounis, Constantinos A.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 251–252; doi:

data_8102138
_publ_section_title
;
Crystal structure of (isothiocyanato)(2-pyridinecarboxaldehydebenzoyl-
hydrazonato)copper(I), Cu(C~13~H~10~N~3~O)(NCS)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              251
_journal_page_last               252
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     Cu(C13H10N3O)(NCS)
_chemical_formula_sum            'C14 H10 Cu N4 O S'
_chemical_formula_weight         345.86
_chemical_name_systematic
; 
(isothiocyanato)(2-pyridinecarboxaldehydebenzoyl-hydrazonato)copper(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.362(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8370(10)
_cell_length_b                   15.625(2)
_cell_length_c                   10.3660(10)
_cell_measurement_reflns_used    5508
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1511
_cell_measurement_theta_min      2.3594
_cell_volume                     1392.6(3)
_computing_cell_refinement       'Crysalis Red, Oxford Diffraction Ltd'
_computing_data_collection       'Crysalis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'Crysalis Red, Oxford Diffraction Ltd'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2086
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '404 frames, counting time 1.5 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance '(Mo) X-ray Source'
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8755
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Oxford Diffraction Ltd. Empirical absorption correction using spherical 
 harmonics, implemented in SCALE3 ABSPACK scaling algorithm' 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2392
_reflns_number_total             3048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2026.cff
_cod_data_source_block           yuxtal1l
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102138