Two furopyridine complexes of nickel(II) isothiocyanate
Miklovič, Jozef; Krutošíková, Alžbeta; Baran, Peter; Acta Crystallographica Section C 60 (2004) m227–m230; doi:10.1107/S0108270104007796

data_2013965
_publ_section_title
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 Two furopyridine complexes of nickel(II) isothiocyanate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m227
_journal_page_last               m230
_journal_paper_doi               10.1107/S0108270104007796
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (N C S)2 (C9 H8 N O)4] , 6.6H2 O'
_chemical_formula_moiety         'C38 H36 N6 Ni O4 S2 , 6.6H2 O'
_chemical_formula_sum            'C38 H49.2 N6 Ni O10.6 S2'
_chemical_formula_weight         882.46
_chemical_name_common            '[Ni(Me~2~fupy)~4~(NCS)~2~].6.6H~2~O'
_chemical_name_systematic
;
tetrakis(2,3-dimethylfuro[3,2-c]pyridine)bis(isothiocyanato)nickel(II)
6.6-hydrate
;
_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
_cell_angle_alpha                79.863(2)
_cell_angle_beta                 79.030(2)
_cell_angle_gamma                74.521(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1663(10)
_cell_length_b                   10.5562(11)
_cell_length_c                   12.1745(13)
_cell_measurement_reflns_used    801
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.891
_cell_measurement_theta_min      3.440
_cell_volume                     1104.7(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4782
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.542
_refine_diff_density_min         -1.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0690P)^2^+0.6061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                3571
_reflns_number_total             4782
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1744.cif
_cod_data_source_block           II
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2013965