Structural and Magnetic Properties of a Complete Halide Series of NiIIComplexes with a Pyridine-Containing 14-Membered Macrocycle
Tamayo, Abel; Escriche, Lluis; Lodeiro, Carlos; Ribas-Ariño, Jordi; Ribas, Joan; Covelo, Berta; Casabó, Jaume; Inorganic Chemistry 45 (2006) 7621–7627; doi:10.1021/ic060231s

data_4332316
_publ_section_title
;
 Structural and Magnetic Properties of a Complete Halide Series of
 NiIIComplexes with a Pyridine-Containing 14-Membered Macrocycle
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7621
_journal_page_last               7627
_journal_paper_doi               10.1021/ic060231s
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C15 H25 I2 N3 Ni O S2'
_chemical_formula_weight         640.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.659(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.802(4)
_cell_length_b                   8.0784(17)
_cell_length_c                   15.504(3)
_cell_measurement_reflns_used    944
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.77
_cell_volume                     2112.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17950
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    4.047
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4919
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.709
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0460P)^2^+19.3705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                3769
_reflns_number_total             4316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060231ssup2.cif
_cod_data_source_block           ni_i
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332316