Nickel(II) Chain with Alternating End-On/End-to-End Single Azido Bridges: A Combined Structural, Magnetic, and Theoretical Study
Marie-Laure Bonnet; Christophe Aronica; Guillaume Chastanet; Guillaume Pilet; Dominique Luneau; Corine Mathonière; Rodolphe Clérac; Vincent Robert; Inorganic Chemistry 47 (2008) 1127–1133; doi:10.1021/ic702012r

data_4304509
_publ_contact_author_address
; 
Groupe de Cristallographie et Ing\'enierie Mol\'eculaire
Laboratoire des Multimat\'eriaux et Interfaces
UMR 5615 CNRS-Universit\'e Claude Bernard Lyon 1
B\^at. Jules Raulin
43 bd du 11 Novembre 1918
69622 Villeurbanne cedex
FRANCE
;
_publ_contact_author_email       guillaume.pilet@univ-lyon1.fr
_publ_contact_author_fax         '(+33)4 72 43 11 60'
_publ_contact_author_name        'Guillaume Pilet'
_publ_contact_author_phone       '(+33)4 72 44 82 20'
_publ_section_title
;
Nickel(II) Chain with Alternating End-On/End-to-End Single Azido Bridges:
A Combined Structural, Magnetic, and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1127
_journal_page_last               1133
_journal_paper_doi               10.1021/ic702012r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C10 H18 F3 N5 Ni O2'
_chemical_formula_sum            'C10 H18 F3 N5 Ni O2'
_chemical_formula_weight         355.9
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-05-29
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 120.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.570(7)
_cell_length_b                   10.79(1)
_cell_length_c                   16.154(5)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    290
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     3229(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2911
_diffrn_reflns_theta_full        24.318
_diffrn_reflns_theta_max         24.814
_diffrn_reflns_theta_min         2.185
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9877
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1308
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000580
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.64 0.191 1.14 -0.261 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0740
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0601
_reflns_limit_h_max              21
_reflns_limit_h_min              -25
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1934
_reflns_number_total             2753
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3647(12)
_oxford_structure_analysis_title 'import in C 2/c'
_cod_data_source_file            ic702012r-file001.cif
_cod_data_source_block           CRYSTALS_cif
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2020-11-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H36 F6 N10 Ni2 O4'
_cod_original_formula_weight         711.9
_cod_original_formula_moiety         'C20 H36 F6 N10 Ni2 O4'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        3228(4)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4304509