The first metamagnetic one-dimensional molecular material with nickel(ii) and end-to-end azido bridges
Mukherjee, Partha Sarathi; Dalai, Sudipta; Chaudhuri, Nirmalendu Ray; Zangrando, Ennio; Lloret, Francesc; Chemical Communications  (2001) 1444–; doi:10.1039/b104649g

data_7114786
_publ_section_title
;
 The first metamagnetic one-dimensional molecular material with nickel(ii)
 and end-to-end azido bridges
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1444
_journal_paper_doi               10.1039/b104649g
_journal_year                    2001
_chemical_formula_moiety         '(N3 1-)2, (C13 H21 N3), (Ni 2+)'
_chemical_formula_structural     'catena-((N3)2 (C13 H21 N3)Ni)'
_chemical_formula_sum            'C13 H21 N9 Ni'
_chemical_formula_weight         362.10
_chemical_name_systematic
;
catena-(mu-azido)(azido)(N-2-pyridinmethylene-
(N',N',2,2-tetramethyl-propandiamine))nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 101.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.922(3)
_cell_length_b                   8.360(2)
_cell_length_c                   17.121(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1672.6(8)
_computing_cell_refinement       'CELDIM (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'WinGX 1.63 (Farrugia, 1999)'
_computing_molecular_graphics    'Ortep3/Windows (Farrugia,1997)'
_computing_publication_material  'WinGX 1.63 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled 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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1763
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4025
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  333
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.8838
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.947
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.2108
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1607
_refine_ls_wR_factor_obs         0.1184
_reflns_number_observed          1628
_reflns_number_total             3295
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104649g.txt
_cod_data_source_block           ind35
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0622P)^2^] 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^)+(0.0622P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7114786