Thiosemicarbazone derivatives of nickel and copper: the unprecedented coordination of furan ring in octahedral nickel(II) and of triphenylphosphine in three-coordinate copper(I) complexes.
Lobana, Tarlok Singh; Kumari, Poonam; Sharma, Rekha; Castineiras, Alfonso; Butcher, Ray Jay; Akitsu, Takashiro; Aritake, Yoshikazu; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3219–3228; doi:10.1039/c0dt01291b

data_7015154
_publ_section_title
;
 Thiosemicarbazone derivatives of nickel and copper: the unprecedented
 coordination of furan ring in octahedral nickel(II) and of
 triphenylphosphine in three-coordinate copper(I) complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3219
_journal_page_last               3228
_journal_paper_doi               10.1039/c0dt01291b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C26 H24 N6 Ni O2 S2'
_chemical_formula_sum            'C26 H24 N6 Ni O2 S2'
_chemical_formula_weight         575.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.677(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   40.740(2)
_cell_length_b                   18.3113(10)
_cell_length_c                   11.8250(7)
_cell_measurement_reflns_used    1906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3485
_cell_measurement_theta_min      2.3765
_cell_volume                     8668.8(8)
_computing_cell_refinement       'APEX2 Software (Bruker, 2005)'
_computing_data_collection       'APEX2 Software (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (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 X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            92858
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
There is a disordered region in the cell (Total Potential Solvent Area
Vol, 1356.0 Ang^3, per Unit Cell Vol, 8668.8 Ang^3 [15.6%]) which could not
be described satisfatorily. Therefore a correction by SQUEEZE was used.

C101 0.129 0.496 0.956 ! 12.86 eA-3
C102 0.046 0.265 0.161 ! 10.10 eA-3
C103 0.561 0.029 0.491 ! 5.65 eA-3
C104 0.957 0.424 0.317 ! 5.17 eA-3
C105 0.015 0.503 0.770 ! 5.14 eA-3
C106 0.500 0.297 0.756 ! 5.04 eA-3
C107 0.060 0.497 0.425 ! 4.78 eA-3
C108 0.545 0.077 0.617 ! 4.09 eA-3
Q109 0.464 0.312 0.153 ! 0.95 eA-3
Q110 0.092 0.280 0.465 ! 0.86 eA-3
Q111 0.828 0.251 0.824 ! 0.78 eA-3
Q112 0.500 0.297 0.246 ! 0.77 eA-3
Q113 0.634 0.316 0.243 ! 0.77 eA-3
Q114 0.946 0.162 0.507 ! 0.77 eA-3
Q115 0.822 0.063 0.445 ! 0.75 eA-3
;
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+4.9154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                7487
_reflns_number_total             8881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01291b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               7015154