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_7034239
_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_moiety         'C32 H46 B2 N14 Ni2 O2'
_chemical_formula_sum            'C32 H46 B2 N14 Ni2 O2'
_chemical_formula_weight         797.81
_chemical_name_systematic        ' ?'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2n'
_symmetry_space_group_name_H-M   'P n m n'
_audit_update_record
;
2014-11-28 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   17.3543(2)
_cell_length_b                   13.69393(14)
_cell_length_c                   7.89244(8)
_cell_measurement_temperature    298
_cell_volume                     1875.63(3)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298
_diffrn_detector                 'scintillation counter'
_diffrn_detector_type            Cyberstar
_diffrn_measurement_device_type  'SpLine-BM25 Powder Diffractometer'
_diffrn_measurement_method       '2\q scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82449
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    1.413
_pd_block_diffractogram_id       Comp3_profile
_pd_block_id                     Comp3_profile
_pd_calc_method                  '   Rietveld Refinement'
_pd_instr_location
' SpLine - BM25, Spanish Beamline at the ESRF (Grenoble, France)'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        41.99775
_pd_meas_2theta_range_min        4.00275
_pd_meas_number_of_points        2534
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        41.9822
_pd_proc_2theta_range_min        3.9872
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'Thompson-Cox-Hasting Pseudo-Voigt'
_pd_proc_ls_prof_R_factor        3.1560
_pd_proc_ls_prof_wR_expected     1.6430
_pd_proc_ls_prof_wR_factor       4.4393
_pd_proc_number_of_points        2524
_pd_proc_wavelength              0.824490
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.7020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     98
_refine_ls_number_reflns         741
_refine_ls_number_restraints     49
_refine_ls_R_I_factor            6.0673
_cod_data_source_file            c5dt00181a2.cif
_cod_data_source_block           Comp3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7034237--7034241.cif.
;
_cod_original_cell_volume        1875.63(4)
_cod_database_code               7034239
_pd_proc_ls_prof_cr_factor       13.0301
_pd_proc_ls_prof_cwr_factor      11.2691
_pd_proc_ls_prof_cwr_expected    4.1706
_pd_proc_ls_prof_chi2            7.3010
_pd_proc_ls_prof_echi2           7.4471