#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:50:33 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/08/7040850.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7040850
loop_
_publ_author_name
'Lang, Georgette M.'
'Skaper, Dirk'
'Hampel, Frank'
'Gladysz, John A.'
_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            'C44 H84 Fe N2 O2 P2'
_chemical_formula_weight         790.92
_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                 122.6810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4114(6)
_cell_length_b                   13.9998(2)
_cell_length_c                   18.2960(5)
_cell_measurement_reflns_used    5177
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.909
_cell_measurement_theta_min      0.848
_cell_volume                     4616.1(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9935
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.9188
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+2.1426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                4320
_reflns_number_total             5286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03258c2.cif
_cod_data_source_block           ds03
_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        4616.10(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7040850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.0000 2.00965(2) -0.2500 0.03479(10) Uani 1 2 d S
C1AB C 0.00337(7) 2.07502(9) -0.33406(8) 0.0321(3) Uani 0.67 1 d P
N1 N 0.00337(7) 2.07502(9) -0.33406(8) 0.0321(3) Uani 0.33 1 d P
O1AB O 0.00682(7) 2.11321(10) -0.38809(8) 0.0534(3) Uani 0.67 1 d P
N2 N 0.00682(7) 2.11321(10) -0.38809(8) 0.0534(3) Uani 0.33 1 d P
N1B N 0.0000 1.88651(12) -0.2500 0.0320(4) Uani 0.33 2 d SP
C1BC C 0.0000 1.88651(12) -0.2500 0.0320(4) Uani 0.67 2 d SP
O2AB O 0.0000 1.80384(11) -0.2500 0.0647(6) Uani 0.67 2 d SP
N2B N 0.0000 1.80384(11) -0.2500 0.0647(6) Uani 0.33 2 d SP
P1 P -0.123673(18) 2.01508(2) -0.33152(2) 0.02458(9) Uani 1 1 d .
C11 C -0.16532(8) 1.92621(10) -0.41856(9) 0.0311(3) Uani 1 1 d .
H11A H -0.1584 1.8621 -0.3924 0.037 Uiso 1 1 calc R
H11B H -0.2193 1.9384 -0.4558 0.037 Uiso 1 1 calc R
C12 C -0.13323(9) 1.92561(10) -0.47549(10) 0.0385(3) Uani 1 1 d .
H12A H -0.0787 1.9183 -0.4378 0.046 Uiso 1 1 calc R
H12B H -0.1435 1.9881 -0.5052 0.046 Uiso 1 1 calc R
C13 C -0.16426(9) 1.84621(11) -0.54400(10) 0.0407(4) Uani 1 1 d .
H13A H -0.2181 1.8568 -0.5850 0.049 Uiso 1 1 calc R
H13B H -0.1402 1.8500 -0.5773 0.049 Uiso 1 1 calc R
C14 C -0.15225(8) 1.74654(10) -0.50504(9) 0.0344(3) Uani 1 1 d .
H14A H -0.1900 1.7347 -0.4906 0.041 Uiso 1 1 calc R
H14B H -0.1029 1.7442 -0.4502 0.041 Uiso 1 1 calc R
C15 C -0.15689(9) 1.66652(11) -0.56490(10) 0.0394(3) Uani 1 1 d .
H15A H -0.1583 1.6044 -0.5399 0.047 Uiso 1 1 calc R
H15B H -0.2041 1.6732 -0.6219 0.047 Uiso 1 1 calc R
C16 C -0.09308(9) 1.66469(11) -0.57957(10) 0.0379(3) Uani 1 1 d .
H16A H -0.1016 1.6121 -0.6201 0.046 Uiso 1 1 calc R
H16B H -0.0931 1.7254 -0.6073 0.046 Uiso 1 1 calc R
C17 C -0.01750(9) 1.65132(11) -0.49653(10) 0.0384(3) Uani 1 1 d .
H17A H -0.0186 1.5929 -0.4667 0.046 Uiso 1 1 calc R
H17B H -0.0075 1.7062 -0.4576 0.046 Uiso 1 1 calc R
C18 C 0.04550(9) 1.64291(11) -0.51166(10) 0.0386(3) Uani 1 1 d .
H18A H 0.0470 1.7018 -0.5406 0.046 Uiso 1 1 calc R
H18B H 0.0350 1.5888 -0.5515 0.046 Uiso 1 1 calc R
C19 C 0.12161(9) 1.62771(11) -0.42865(11) 0.0429(4) Uani 1 1 d .
H19A H 0.1588 1.6201 -0.4446 0.051 Uiso 1 1 calc R
H19B H 0.1205 1.5674 -0.4012 0.051 Uiso 1 1 calc R
C20 C 0.14726(9) 1.70834(10) -0.36152(10) 0.0373(3) Uani 1 1 d .
H20A H 0.1129 1.7120 -0.3412 0.045 Uiso 1 1 calc R
H20B H 0.1971 1.6923 -0.3108 0.045 Uiso 1 1 calc R
C21 C 0.15080(9) 1.80589(11) -0.39597(10) 0.0372(3) Uani 1 1 d .
H21A H 0.0998 1.8257 -0.4415 0.045 Uiso 1 1 calc R
H21B H 0.1797 1.8001 -0.4235 0.045 Uiso 1 1 calc R
C22 C 0.18576(8) 1.88389(11) -0.32651(9) 0.0357(3) Uani 1 1 d .
H22A H 0.2368 1.8643 -0.2810 0.043 Uiso 1 1 calc R
H22B H 0.1893 1.9434 -0.3533 0.043 Uiso 1 1 calc R
C23 C 0.14233(8) 1.90420(10) -0.28424(9) 0.0325(3) Uani 1 1 d .
H23A H 0.1464 1.8485 -0.2486 0.039 Uiso 1 1 calc R
H23B H 0.0893 1.9126 -0.3302 0.039 Uiso 1 1 calc R
C24 C 0.16986(8) 1.99333(9) -0.22680(9) 0.0297(3) Uani 1 1 d .
H24A H 0.1623 2.0496 -0.2635 0.036 Uiso 1 1 calc R
H24B H 0.2238 1.9869 -0.1840 0.036 Uiso 1 1 calc R
C31 C -0.16222(7) 2.12861(9) -0.38729(9) 0.0308(3) Uani 1 1 d .
H31A H -0.1499 2.1369 -0.4318 0.037 Uiso 1 1 calc R
H31B H -0.2169 2.1259 -0.4177 0.037 Uiso 1 1 calc R
C32 C -0.13424(8) 2.21573(10) -0.32745(9) 0.0351(3) Uani 1 1 d .
H32A H -0.1550 2.2141 -0.2905 0.042 Uiso 1 1 calc R
H32B H -0.0796 2.2118 -0.2887 0.042 Uiso 1 1 calc R
C33 C -0.15473(8) 2.31028(9) -0.37579(9) 0.0312(3) Uani 1 1 d .
H33A H -0.2094 2.3165 -0.4116 0.037 Uiso 1 1 calc R
H33B H -0.1366 2.3108 -0.4154 0.037 Uiso 1 1 calc R
C34 C -0.12206(8) 2.39511(10) -0.31454(9) 0.0344(3) Uani 1 1 d .
H34A H -0.0677 2.3865 -0.2766 0.041 Uiso 1 1 calc R
H34B H -0.1422 2.3958 -0.2769 0.041 Uiso 1 1 calc R
C35 C -0.13787(10) 2.49138(10) -0.36014(10) 0.0394(4) Uani 1 1 d .
H35A H -0.1922 2.4991 -0.3999 0.047 Uiso 1 1 calc R
H35B H -0.1158 2.4920 -0.3958 0.047 Uiso 1 1 calc R
C36 C -0.10718(10) 2.57626(11) -0.29723(11) 0.0467(4) Uani 1 1 d .
H36A H -0.1191 2.6358 -0.3315 0.056 Uiso 1 1 calc R
H36B H -0.1331 2.5790 -0.2659 0.056 Uiso 1 1 calc R
C37 C -0.02379(10) 2.57370(10) -0.23047(10) 0.0419(4) Uani 1 1 d .
H37A H -0.0120 2.5157 -0.1943 0.050 Uiso 1 1 calc R
H37B H -0.0101 2.6298 -0.1918 0.050 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1B Fe1 N1 120.11(4) . 2_554
N1B Fe1 C1AB 120.11(4) . 2_554
N1 Fe1 C1AB 0.00(7) 2_554 2_554
N1B Fe1 C1AB 120.11(4) . .
N1 Fe1 C1AB 119.78(9) 2_554 .
C1AB Fe1 C1AB 119.78(9) 2_554 .
N1B Fe1 P1 91.953(11) . 2_554
N1 Fe1 P1 89.55(4) 2_554 2_554
C1AB Fe1 P1 89.55(4) 2_554 2_554
C1AB Fe1 P1 88.49(4) . 2_554
N1B Fe1 P1 91.953(11) . .
N1 Fe1 P1 88.49(4) 2_554 .
C1AB Fe1 P1 88.49(4) 2_554 .
C1AB Fe1 P1 89.55(4) . .
P1 Fe1 P1 176.09(2) 2_554 .
O1AB C1AB Fe1 177.10(14) . .
O2AB N1B Fe1 180.0 . .
C31 P1 C11 104.16(6) . .
C31 P1 C24 104.30(7) . 2_554
C11 P1 C24 103.39(6) . 2_554
C31 P1 Fe1 114.72(5) . .
C11 P1 Fe1 113.80(5) . .
C24 P1 Fe1 115.12(5) 2_554 .
C12 C11 P1 114.23(9) . .
C11 C12 C13 113.95(12) . .
C14 C13 C12 113.10(12) . .
C13 C14 C15 113.93(12) . .
C16 C15 C14 114.76(12) . .
C17 C16 C15 113.40(13) . .
C16 C17 C18 113.46(13) . .
C17 C18 C19 113.86(13) . .
C18 C19 C20 114.95(12) . .
C21 C20 C19 113.86(13) . .
C20 C21 C22 114.05(12) . .
C23 C22 C21 113.33(12) . .
C22 C23 C24 112.75(12) . .
C23 C24 P1 114.03(10) . 2_554
C32 C31 P1 114.20(9) . .
C33 C32 C31 113.58(11) . .
C32 C33 C34 112.24(11) . .
C33 C34 C35 114.19(12) . .
C34 C35 C36 113.33(13) . .
C37 C36 C35 115.14(13) . .
C36 C37 C37 114.41(16) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1B 1.7240(17) .
Fe1 N1 1.8243(14) 2_554
Fe1 C1AB 1.8243(14) 2_554
Fe1 C1AB 1.8243(14) .
Fe1 P1 2.2310(3) 2_554
Fe1 P1 2.2310(3) .
C1AB O1AB 1.1607(18) .
N1B O2AB 1.157(2) .
P1 C31 1.8272(13) .
P1 C11 1.8291(13) .
P1 C24 1.8300(15) 2_554
C11 C12 1.526(2) .
C12 C13 1.5327(19) .
C13 C14 1.524(2) .
C14 C15 1.532(2) .
C15 C16 1.528(2) .
C16 C17 1.519(2) .
C17 C18 1.521(2) .
C18 C19 1.528(2) .
C19 C20 1.535(2) .
C20 C21 1.523(2) .
C21 C22 1.530(2) .
C22 C23 1.523(2) .
C23 C24 1.5297(18) .
C24 P1 1.8300(15) 2_554
C31 C32 1.5287(19) .
C32 C33 1.5190(18) .
C33 C34 1.5195(19) .
C34 C35 1.5238(19) .
C35 C36 1.534(2) .
C36 C37 1.525(3) .
C37 C37 1.528(3) 2_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1B Fe1 C1AB O1AB -23(3) . .
N1 Fe1 C1AB O1AB 157(3) 2_554 .
C1AB Fe1 C1AB O1AB 157(3) 2_554 .
P1 Fe1 C1AB O1AB 69(2) 2_554 .
P1 Fe1 C1AB O1AB -115(2) . .
N1 Fe1 N1B O2AB 55(88) 2_554 .
C1AB Fe1 N1B O2AB 55(88) 2_554 .
C1AB Fe1 N1B O2AB -125(79) . .
P1 Fe1 N1B O2AB 146(88) 2_554 .
P1 Fe1 N1B O2AB -34(79) . .
N1B Fe1 P1 C31 -160.45(5) . .
N1 Fe1 P1 C31 79.47(7) 2_554 .
C1AB Fe1 P1 C31 79.47(7) 2_554 .
C1AB Fe1 P1 C31 -40.34(7) . .
P1 Fe1 P1 C31 19.55(5) 2_554 .
N1B Fe1 P1 C11 -40.63(5) . .
N1 Fe1 P1 C11 -160.71(7) 2_554 .
C1AB Fe1 P1 C11 -160.71(7) 2_554 .
C1AB Fe1 P1 C11 79.48(7) . .
P1 Fe1 P1 C11 139.37(5) 2_554 .
N1B Fe1 P1 C24 78.47(5) . 2_554
N1 Fe1 P1 C24 -41.61(6) 2_554 2_554
C1AB Fe1 P1 C24 -41.61(6) 2_554 2_554
C1AB Fe1 P1 C24 -161.42(6) . 2_554
P1 Fe1 P1 C24 -101.53(5) 2_554 2_554
C31 P1 C11 C12 74.06(12) . .
C24 P1 C11 C12 -177.15(11) 2_554 .
Fe1 P1 C11 C12 -51.57(12) . .
P1 C11 C12 C13 175.73(11) . .
C11 C12 C13 C14 -57.72(18) . .
C12 C13 C14 C15 -159.61(13) . .
C13 C14 C15 C16 69.14(18) . .
C14 C15 C16 C17 60.20(18) . .
C15 C16 C17 C18 176.19(12) . .
C16 C17 C18 C19 -179.00(12) . .
C17 C18 C19 C20 -60.85(18) . .
C18 C19 C20 C21 -57.77(19) . .
C19 C20 C21 C22 -172.49(13) . .
C20 C21 C22 C23 -62.70(17) . .
C21 C22 C23 C24 -170.03(12) . .
C22 C23 C24 P1 -175.68(10) . 2_554
C11 P1 C31 C32 -179.00(11) . .
C24 P1 C31 C32 72.90(12) 2_554 .
Fe1 P1 C31 C32 -53.95(12) . .
P1 C31 C32 C33 168.92(10) . .
C31 C32 C33 C34 -176.44(12) . .
C32 C33 C34 C35 177.11(13) . .
C33 C34 C35 C36 177.63(14) . .
C34 C35 C36 C37 57.6(2) . .
C35 C36 C37 C37 60.75(14) . 2_554
