Synthesis, reactivity, structures, and dynamic properties of gyroscope like iron complexes with dibridgehead diphosphine cages: pre- vs. post-metathesis substitutions as routes to adducts with neutral dipolar Fe(CO)(NO)(X) rotors.
Lang, Georgette M.; Skaper, Dirk; Hampel, Frank; Gladysz, John A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16190–16204; doi:10.1039/c6dt03258c

data_7040851
_publ_section_title
;
 Synthesis, reactivity, structures, and dynamic properties of gyroscope
 like iron complexes with dibridgehead diphosphine cages: pre- vs.
 post-metathesis substitutions as routes to adducts with neutral dipolar
 Fe(CO)(NO)(X) rotors.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16190
_journal_page_last               16204
_journal_paper_doi               10.1039/c6dt03258c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C43 H84 Br Fe N O2 P2'
_chemical_formula_weight         844.81
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2016-08-15 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.002(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2190(8)
_cell_length_b                   13.9660(8)
_cell_length_c                   18.1727(2)
_cell_measurement_reflns_used    280
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.909
_cell_measurement_theta_min      0.848
_cell_volume                     4616.1(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BrukerAXS KappaCCD'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39777
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.6974
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.200
_refine_diff_density_min         -2.179
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+27.0355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                4026
_reflns_number_total             5278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03258c2.cif
_cod_data_source_block           ds01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040850--7040852.cif.
;
_cod_original_cell_volume        4616.1(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7040851