Four new NiII antiferromagnetic complexes with azido bridges
Montserrat Monfort; Inmaculada Resino; Joan Ribas; Xavier Solans; Mercé Font-Bardia; Helen Stoeckli-Evans; New J. Chem. 26 (2002) 1601–1606; doi:10.1039/b205404c

data_7050965
_publ_section_title
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 Four new NiII antiferromagnetic complexes with azido bridges
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_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              1601
_journal_page_last               1606
_journal_paper_doi               10.1039/b205404c
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety
;
trans-[Ni (N,N'-Pren)2(mu1,3-N3)]n(PF6)n
;
_chemical_formula_sum            'C16 H32 F6 N7 Ni P'
_chemical_formula_weight         526.17
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.258(3)
_cell_length_b                   12.380(10)
_cell_length_c                   18.941(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2568(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.1384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7161
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.877
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0008(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.100
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.2190
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         0.356
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2485
_refine_ls_wR_factor_obs         0.1466
_reflns_number_observed          2297
_reflns_number_total             6879
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b205404c.txt
_cod_data_source_block           for_compound_3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4826P] 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^)+(0.1000P)^2^+0.4826P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2567.7(23)
_cod_database_code               7050965