Electronic interactions in oligoferrocenes with cationic, neutral and anionic four-coordinate boron bridges.
Scheibitz, Matthias; Heilmann, Julia B.; Winter, Rainer F.; Bolte, Michael; Bats, Jan W.; Wagner, Matthias; Dalton transactions (Cambridge, England : 2003)  (2005) 159–170; doi:10.1039/b413581d

data_7000004
_publ_section_title
;
 Electronic interactions in oligoferrocenes with cationic, neutral and
 anionic four-coordinate boron bridges.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              159
_journal_page_last               170
_journal_paper_doi               10.1039/b413581d
_journal_year                    2005
_chemical_formula_moiety         'C30 H26 B Fe2 N2 . P F6'
_chemical_formula_sum            'C30 H26 B F6 Fe2 N2 P'
_chemical_formula_weight         682.01
_chemical_name_common            (11)PF6
_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                 108.429(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1586(14)
_cell_length_b                   21.716(4)
_cell_length_c                   15.4748(15)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     3876.4(10)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62615
_diffrn_reflns_theta_full        31.03
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         883
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   'empirical, SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            deep_brown
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.515
_refine_diff_density_min         -2.132
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         11212
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      2.362
_refine_ls_R_factor_all          0.2090
_refine_ls_R_factor_gt           0.1537
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.10P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4018
_refine_ls_wR_factor_ref         0.4156
_reflns_number_gt                6713
_reflns_number_total             11213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b413581d.txt
_cod_data_source_block           compound_[11]PF6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3876.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7000004