Crystal Structure and Magnetic Interactions in Nickel(II) Dibridged Complexes Formed by Two Azide Groups or by Both Phenolate Oxygen-Azide, -Thiocyanate, -Carboxylate, or -Cyanate Groups
Subrata Kumar Dey; Nijhuma Mondal; M. Salah El Fallah; Ramon Vicente; Albert Escuer; Xavier Solans; M. Font-Bardía; T. Matsushita; V. Gramlich; Samiran Mitra; Inorganic Chemistry 43 (2004) 2427–2434; doi:10.1021/ic0352553

data_4310800
_publ_section_title
;
 Crystal Structure and Magnetic Interactions in Nickel(II) Dibridged
 Complexes Formed by Two Azide Groups or by Both Phenolate Oxygen-Azide,
 -Thiocyanate, -Carboxylate, or -Cyanate Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2427
_journal_page_last               2434
_journal_paper_doi               10.1021/ic0352553
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C53 H72 N11 Ni4 O12 S3'
_chemical_formula_weight         1386.24
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.95
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8790(10)
_cell_length_b                   13.7700(10)
_cell_length_c                   16.3400(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3043.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.823
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6579
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.389
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1446
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          1.093
_refine_ls_shift/su_mean         0.110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.3220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                4910
_reflns_number_total             6579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352553si20031030_111114_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.3220P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.3220P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4310800