Blocking and bridging ligands direct the structure and magnetic properties of dimers of pentacoordinate nickel(ii).
López-Banet, Luisa; Santana, M. Dolores; García, Gabriel; Pérez, José; García, Luís; Lezama, Luis; da Silva, Iván; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6839–6847; doi:10.1039/c5dt00181a

data_7034241
_publ_section_title
;
 Blocking and bridging ligands direct the structure and magnetic
 properties of dimers of pentacoordinate nickel(ii).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6839
_journal_page_last               6847
_journal_paper_doi               10.1039/c5dt00181a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C26 H50 F12 N6 Ni2 O4 P2'
_chemical_formula_weight         918.08
_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-97
_audit_update_record
;
2015-02-20 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1736(4)
_cell_length_b                   15.1274(8)
_cell_length_c                   14.9948(8)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7785
_cell_measurement_theta_min      2.693
_cell_volume                     1853.93(17)
_computing_data_collection       'Bruker SMART v5.625'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21309
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.8994
_exptl_absorpt_correction_T_min  0.6851
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       latt
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0363P)^2^+3.7274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                4026
_reflns_number_total             4329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00181a2.cif
_cod_data_source_block           Comp5
_cod_depositor_comments
'Adding full bibliography for 7034237--7034241.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7034241