Crystal structure of isothiocyanato{2-[1-(2-pyridylmethylimino)ethyl] pyrrolato-k3N,N',N''}copper(II) methanol solvate, [Cu(C12H12N3)(NCS)] · CH3OH
Rong-Qing Li; Pu-Su Zhao; Yu-Jia Tao; Hong-Yan Wang; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 489–; doi:

data_8102324
_publ_section_title
;
 Crystal structure of isothiocyanato{2-[1-(2-pyridylmethylimino)ethyl]
 pyrrolato-k3N,N',N''}copper(II) methanol solvate, [Cu(C12H12N3)(NCS)]
 &#x00B7; CH3OH
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              489
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C13 H12 Cu N4 S, 0.5(C2 H8 O2)'
_chemical_formula_sum            'C14 H16 Cu N4 O S'
_chemical_formula_weight         351.91
_chemical_name_systematic
; 
Isothiocyanato{2-[1-(2-pyridylmethylimino)ethyl]
pyrrolato-<i>\k^3^N,N',N"</i>}copper(II) solvate
;
_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                110.968(17)
_cell_angle_beta                 93.87(2)
_cell_angle_gamma                109.03(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8764(8)
_cell_length_b                   10.2360(10)
_cell_length_c                   12.4868(13)
_cell_measurement_reflns_used    2649
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.11
_cell_volume                     758.8(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7232
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                2136
_reflns_number_total             2760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2357.cff
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               8102324