[Ni(HF2)(3-Clpy)4]BF4 (py = pyridine): Evidence for Spin Exchange Along Strongly Distorted F...H...F-Bridges in a One-Dimensional Polymeric Chain
Jamie L. Manson; Adora G. Baldwin; Brian L. Scott; Jesper Bendix; Rico E. Del Sesto; Paul A. Goddard; Yoshimitsu Kohama; Hope E. Tran; Saman Ghannadzadeh; John Singleton; Tom Lancaster; Johannes S. Möller; Stephen J. Blundell; Francis L. Pratt; Vivien S. Zapf; Jinhee Kang; Changhoon Lee; Myung-Hwan Whangbo; Christopher Baines; Inorganic Chemistry 51 (2012) 7520–7528; doi:10.1021/ic300111k

data_4329680
_publ_section_title
;
 [Ni(HF2)(3-Clpy)4]BF4 (py = pyridine): Evidence for Spin Exchange Along
 Strongly Distorted F...H...F-Bridges in a One-Dimensional Polymeric Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7520
_journal_page_last               7528
_journal_paper_doi               10.1021/ic300111k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C20 H17 B Cl4 F6 N4 Ni'
_chemical_formula_weight         638.70
_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                 100.003(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.411(6)
_cell_length_b                   12.449(5)
_cell_length_c                   12.291(5)
_cell_measurement_temperature    140(1)
_cell_volume                     2472.9(17)
_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27011
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.7659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 1 (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                4628
_reflns_number_total             5822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300111k_si_001.cif
_cod_data_source_block           apx1236a
_cod_original_cell_volume        2473.0(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4329680