Photomagnetic properties of iron(II) spin crossover complexes of 2,6-dipyrazolylpyridine and 2,6-dipyrazolylpyrazine ligands.
Carbonera, Chiara; Sánchez Costa, José; Money, Victoria A.; Elhaïk, Jérôme; Howard, Judith A. K.; Halcrow, Malcolm A.; Létard, Jean-François; Dalton transactions (Cambridge, England : 2003)  (2006) 3058–3066; doi:10.1039/b601366j

data_7007194
_publ_section_title
;
 Photomagnetic properties of iron(II) spin crossover complexes of
 2,6-dipyrazolylpyridine and 2,6-dipyrazolylpyrazine ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3058
_journal_page_last               3066
_journal_paper_doi               10.1039/b601366j
_journal_year                    2006
_chemical_formula_moiety         'C26 H26 Fe N10, 2[B F4], 0.2[H2 O]'
_chemical_formula_sum            'C26 H26.4 B2 F8 Fe N10 O0.2'
_chemical_formula_weight         711.64
_chemical_name_common
;
Bis(2,6-bis(4-methylpyrazol-1-yl)pyridine)iron(ii)
ditetrafluoroborate (compound 7)
;
_chemical_name_systematic
;
Bis[2,6-bis(4-methylpyrazol-1-yl)pyridine]iron(II) ditetrafluoroborate
(compound 7)
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.7118(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.5415(9)
_cell_length_b                   16.5009(6)
_cell_length_c                   13.4070(5)
_cell_measurement_reflns_used    24742
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.45
_cell_volume                     6087.6(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24742
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                3637
_reflns_number_total             6439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601366j.txt
_cod_data_source_block           c:\datasets\leeds\je40a1~1\je40a1~1
_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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7007194