#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124573.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_4124573
loop_
_publ_author_name
'Blake, Matthew P.'
'Kaltsoyannis, Nikolas'
'Mountford, Philip'
_publ_section_title
;
 Probing the Limits of Alkaline Earth-Transition Metal Bonding: An
 Experimental and Computational Study.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12352
_journal_page_last               12368
_journal_paper_doi               10.1021/jacs.5b07866
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C36 H36 Fe4 Mg2 O10'
_chemical_formula_sum            'C36 H36 Fe4 Mg2 O10'
_chemical_formula_weight         900.67
_chemical_name_systematic
;
[MgFp2(THF)]2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.1094(11)
_cell_angle_beta                 108.5431(11)
_cell_angle_gamma                104.9312(9)
_cell_formula_units_Z            1
_cell_length_a                   8.5207(2)
_cell_length_b                   9.3411(2)
_cell_length_c                   12.5358(3)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     877.18(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6095
_diffrn_reflns_theta_full        25.816
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         5.183
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.0009565
_refine_ls_shift/su_mean         0.0000309
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.09 -0.788E-02 0.957 0.353E-01 0.352 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0261
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0233
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3637
_reflns_number_total             3962
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.24
_oxford_diffrn_Wilson_scale      0.50
_oxford_refine_ls_r_factor_ref   0.0233
_oxford_refine_ls_scale          1.0494(10)
_oxford_reflns_number_all        3962
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja5b07866_si_002.cif
_cod_data_source_block           compound_9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4124573
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
Fe1 Fe 0.87721(3) 0.19652(2) 0.361775(17) 0.0154 1.0000 Uani
Fe2 Fe 0.48168(3) -0.30240(2) 0.257702(17) 0.0167 1.0000 Uani
Mg1 Mg 0.77595(6) -0.10430(5) 0.29038(4) 0.0156 1.0000 Uani
C1 C 0.95719(18) 0.16725(16) 0.49592(12) 0.0171 1.0000 Uani
C2 C 1.0470(2) 0.16218(17) 0.32478(12) 0.0211 1.0000 Uani
C3 C 0.6559(2) 0.17111(19) 0.21211(14) 0.0288 1.0000 Uani
C4 C 0.7988(2) 0.3034(2) 0.23016(14) 0.0269 1.0000 Uani
C5 C 0.8441(2) 0.40691(18) 0.34067(14) 0.0276 1.0000 Uani
C6 C 0.7302(2) 0.3369(2) 0.39166(14) 0.0290 1.0000 Uani
C7 C 0.6138(2) 0.1910(2) 0.31210(17) 0.0313 1.0000 Uani
C8 C 0.5591(2) -0.41713(18) 0.17707(13) 0.0223 1.0000 Uani
C9 C 0.4028(2) -0.22478(18) 0.14484(13) 0.0217 1.0000 Uani
C10 C 0.5741(2) -0.33516(18) 0.42560(13) 0.0237 1.0000 Uani
C11 C 0.4089(2) -0.45209(18) 0.35481(14) 0.0250 1.0000 Uani
C12 C 0.2824(2) -0.3800(2) 0.31991(14) 0.0275 1.0000 Uani
C13 C 0.3695(2) -0.2167(2) 0.36858(14) 0.0271 1.0000 Uani
C14 C 0.5499(2) -0.18946(18) 0.43487(13) 0.0246 1.0000 Uani
C15 C 0.7447(2) -0.1525(2) 0.03150(14) 0.0316 1.0000 Uani
C16 C 0.8273(3) -0.2185(2) -0.04639(16) 0.0401 1.0000 Uani
C17 C 0.8988(2) -0.3279(2) 0.01359(17) 0.0364 1.0000 Uani
C18 C 0.9615(2) -0.2434(2) 0.14151(16) 0.0361 1.0000 Uani
O1 O 1.02028(14) 0.15266(12) 0.59144(9) 0.0202 1.0000 Uani
O2 O 1.16215(15) 0.14137(15) 0.30086(10) 0.0309 1.0000 Uani
O3 O 0.34369(16) -0.17534(15) 0.06762(10) 0.0319 1.0000 Uani
O4 O 0.60507(18) -0.49808(14) 0.12160(10) 0.0317 1.0000 Uani
O5 O 0.84015(14) -0.16100(13) 0.14821(9) 0.0221 1.0000 Uani
H31 H 0.5978 0.0838 0.1439 0.0344 1.0000 Uiso
H41 H 0.8537 0.3209 0.1755 0.0319 1.0000 Uiso
H51 H 0.9332 0.5067 0.3736 0.0325 1.0000 Uiso
H61 H 0.7293 0.3809 0.4664 0.0345 1.0000 Uiso
H71 H 0.5218 0.1199 0.3244 0.0369 1.0000 Uiso
H101 H 0.6825 -0.3519 0.4612 0.0285 1.0000 Uiso
H111 H 0.3873 -0.5611 0.3346 0.0298 1.0000 Uiso
H121 H 0.1601 -0.4310 0.2732 0.0323 1.0000 Uiso
H131 H 0.3151 -0.1396 0.3603 0.0325 1.0000 Uiso
H141 H 0.6383 -0.0909 0.4784 0.0292 1.0000 Uiso
H151 H 0.7544 -0.0480 0.0322 0.0387 1.0000 Uiso
H152 H 0.6225 -0.2118 0.0049 0.0387 1.0000 Uiso
H161 H 0.9200 -0.1385 -0.0506 0.0474 1.0000 Uiso
H162 H 0.7431 -0.2709 -0.1241 0.0474 1.0000 Uiso
H171 H 0.9927 -0.3456 -0.0066 0.0435 1.0000 Uiso
H172 H 0.8090 -0.4253 -0.0064 0.0435 1.0000 Uiso
H181 H 1.0792 -0.1735 0.1693 0.0448 1.0000 Uiso
H182 H 0.9594 -0.3146 0.1883 0.0448 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mg1 . Fe1 C1 . 82.90(5) yes
Mg1 . Fe1 C2 . 76.64(5) yes
C1 . Fe1 C2 . 92.88(7) yes
Mg1 . Fe1 C3 . 84.39(5) yes
C1 . Fe1 C3 . 148.36(7) yes
C2 . Fe1 C3 . 112.14(7) yes
Mg1 . Fe1 C4 . 115.03(5) yes
C1 . Fe1 C4 . 161.74(7) yes
C2 . Fe1 C4 . 94.72(7) yes
C3 . Fe1 C4 . 39.33(7) yes
Mg1 . Fe1 C5 . 150.49(5) yes
C1 . Fe1 C5 . 122.48(6) yes
C2 . Fe1 C5 . 113.27(7) yes
C3 . Fe1 C5 . 66.10(6) yes
C4 . Fe1 C5 . 39.37(6) yes
Mg1 . Fe1 C6 . 128.60(6) yes
C1 . Fe1 C6 . 101.00(6) yes
C2 . Fe1 C6 . 152.22(7) yes
C3 . Fe1 C6 . 65.66(7) yes
C4 . Fe1 C6 . 65.65(6) yes
Mg1 . Fe1 C7 . 91.27(5) yes
C1 . Fe1 C7 . 112.75(7) yes
C2 . Fe1 C7 . 150.26(7) yes
C3 . Fe1 C7 . 38.75(7) yes
C4 . Fe1 C7 . 65.62(7) yes
C5 . Fe1 C6 . 39.25(7) yes
C5 . Fe1 C7 . 66.19(7) yes
C6 . Fe1 C7 . 39.58(7) yes
Mg1 . Fe2 C8 . 80.16(5) yes
Mg1 . Fe2 C9 . 82.85(5) yes
C8 . Fe2 C9 . 92.99(7) yes
Mg1 . Fe2 C10 . 93.71(4) yes
C8 . Fe2 C10 . 103.55(7) yes
C9 . Fe2 C10 . 162.31(7) yes
Mg1 . Fe2 C11 . 132.15(5) yes
C8 . Fe2 C11 . 98.61(7) yes
C9 . Fe2 C11 . 144.45(7) yes
C10 . Fe2 C11 . 39.54(6) yes
Mg1 . Fe2 C12 . 148.65(5) yes
C8 . Fe2 C12 . 126.44(7) yes
C9 . Fe2 C12 . 108.81(7) yes
C10 . Fe2 C12 . 66.18(6) yes
C11 . Fe2 C12 . 39.07(7) yes
Mg1 . Fe2 C13 . 110.87(5) yes
C8 . Fe2 C13 . 164.84(7) yes
C9 . Fe2 C13 . 98.58(7) yes
C10 . Fe2 C13 . 66.35(6) yes
C11 . Fe2 C13 . 66.34(6) yes
Mg1 . Fe2 C14 . 82.36(5) yes
C8 . Fe2 C14 . 137.34(7) yes
C9 . Fe2 C14 . 122.97(7) yes
C10 . Fe2 C14 . 39.39(6) yes
C11 . Fe2 C14 . 66.37(6) yes
C12 . Fe2 C13 . 40.02(7) yes
C12 . Fe2 C14 . 66.78(6) yes
C13 . Fe2 C14 . 39.80(7) yes
Fe1 . Mg1 Fe2 . 128.70(2) yes
Fe1 . Mg1 O1 2_756 102.23(3) yes
Fe2 . Mg1 O1 2_756 108.76(4) yes
Fe1 . Mg1 O5 . 107.34(4) yes
Fe2 . Mg1 O5 . 109.01(4) yes
O1 2_756 Mg1 O5 . 95.71(4) yes
Fe1 . C1 O1 . 176.89(13) yes
Fe1 . C2 O2 . 179.03(14) yes
Fe1 . C3 C4 . 69.34(9) yes
Fe1 . C3 C7 . 70.36(9) yes
C4 . C3 C7 . 107.73(14) yes
Fe1 . C3 H31 . 125.9 no
C4 . C3 H31 . 126.3 no
C7 . C3 H31 . 126.0 no
Fe1 . C4 C3 . 71.33(9) yes
Fe1 . C4 C5 . 70.75(9) yes
C3 . C4 C5 . 108.87(15) yes
Fe1 . C4 H41 . 125.2 no
C3 . C4 H41 . 125.6 no
C5 . C4 H41 . 125.6 no
Fe1 . C5 C4 . 69.88(9) yes
Fe1 . C5 C6 . 70.10(9) yes
C4 . C5 C6 . 107.04(15) yes
Fe1 . C5 H51 . 126.3 no
C4 . C5 H51 . 126.4 no
C6 . C5 H51 . 126.6 no
Fe1 . C6 C5 . 70.65(9) yes
Fe1 . C6 C7 . 70.78(9) yes
C5 . C6 C7 . 108.55(15) yes
Fe1 . C6 H61 . 125.5 no
C5 . C6 H61 . 125.8 no
C7 . C6 H61 . 125.6 no
Fe1 . C7 C6 . 69.64(9) yes
Fe1 . C7 C3 . 70.89(9) yes
C6 . C7 C3 . 107.81(15) yes
Fe1 . C7 H71 . 125.8 no
C6 . C7 H71 . 125.9 no
C3 . C7 H71 . 126.3 no
Fe2 . C8 O4 . 177.54(14) yes
Fe2 . C9 O3 . 177.75(14) yes
Fe2 . C10 C11 . 70.34(8) yes
Fe2 . C10 C14 . 70.16(9) yes
C11 . C10 C14 . 108.30(14) yes
Fe2 . C10 H101 . 125.6 no
C11 . C10 H101 . 125.9 no
C14 . C10 H101 . 125.8 no
Fe2 . C11 C10 . 70.12(8) yes
Fe2 . C11 C12 . 70.20(9) yes
C10 . C11 C12 . 108.33(14) yes
Fe2 . C11 H111 . 125.6 no
C10 . C11 H111 . 126.0 no
C12 . C11 H111 . 125.7 no
Fe2 . C12 C11 . 70.73(9) yes
Fe2 . C12 C13 . 69.21(9) yes
C11 . C12 C13 . 107.68(14) yes
Fe2 . C12 H121 . 126.2 no
C11 . C12 H121 . 126.1 no
C13 . C12 H121 . 126.2 no
C12 . C13 Fe2 . 70.78(9) yes
C12 . C13 C14 . 108.25(14) yes
Fe2 . C13 C14 . 70.89(9) yes
C12 . C13 H131 . 125.9 no
Fe2 . C13 H131 . 125.7 no
C14 . C13 H131 . 125.9 no
Fe2 . C14 C13 . 69.31(9) yes
Fe2 . C14 C10 . 70.45(9) yes
C13 . C14 C10 . 107.44(14) yes
Fe2 . C14 H141 . 126.1 no
C13 . C14 H141 . 126.3 no
C10 . C14 H141 . 126.3 no
C16 . C15 O5 . 105.63(14) yes
C16 . C15 H151 . 111.3 no
O5 . C15 H151 . 110.6 no
C16 . C15 H152 . 110.6 no
O5 . C15 H152 . 110.4 no
H151 . C15 H152 . 108.3 no
C15 . C16 C17 . 103.56(14) yes
C15 . C16 H161 . 110.9 no
C17 . C16 H161 . 110.9 no
C15 . C16 H162 . 111.6 no
C17 . C16 H162 . 111.6 no
H161 . C16 H162 . 108.3 no
C16 . C17 C18 . 102.34(15) yes
C16 . C17 H171 . 111.9 no
C18 . C17 H171 . 111.7 no
C16 . C17 H172 . 111.3 no
C18 . C17 H172 . 111.3 no
H171 . C17 H172 . 108.4 no
C17 . C18 O5 . 105.32(14) yes
C17 . C18 H181 . 110.9 no
O5 . C18 H181 . 111.1 no
C17 . C18 H182 . 110.9 no
O5 . C18 H182 . 110.7 no
H181 . C18 H182 . 108.0 no
Mg1 2_756 O1 C1 . 147.13(10) yes
C15 . O5 C18 . 109.28(12) yes
C15 . O5 Mg1 . 124.24(10) yes
C18 . O5 Mg1 . 125.42(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 Mg1 . 2.6112(5) yes
Fe1 C1 . 1.7016(14) yes
Fe1 C2 . 1.7395(16) yes
Fe1 C3 . 2.1202(15) yes
Fe1 C4 . 2.0941(15) yes
Fe1 C5 . 2.1054(15) yes
Fe1 C6 . 2.0982(16) yes
Fe1 C7 . 2.1134(16) yes
Fe2 Mg1 . 2.5629(5) yes
Fe2 C8 . 1.7359(16) yes
Fe2 C9 . 1.7279(15) yes
Fe2 C10 . 2.1071(15) yes
Fe2 C11 . 2.1100(15) yes
Fe2 C12 . 2.1032(16) yes
Fe2 C13 . 2.0824(16) yes
Fe2 C14 . 2.1033(15) yes
Mg1 O1 2_756 2.1015(11) yes
Mg1 O5 . 2.0479(11) yes
C1 O1 . 1.1946(18) yes
C2 O2 . 1.164(2) yes
C3 C4 . 1.418(3) yes
C3 C7 . 1.404(3) yes
C3 H31 . 0.959 no
C4 C5 . 1.415(2) yes
C4 H41 . 0.959 no
C5 C6 . 1.412(3) yes
C5 H51 . 0.957 no
C6 C7 . 1.426(3) yes
C6 H61 . 0.958 no
C7 H71 . 0.961 no
C8 O4 . 1.162(2) yes
C9 O3 . 1.1707(19) yes
C10 C11 . 1.426(2) yes
C10 C14 . 1.419(2) yes
C10 H101 . 0.956 no
C11 C12 . 1.409(2) yes
C11 H111 . 0.958 no
C12 C13 . 1.432(2) yes
C12 H121 . 0.956 no
C13 C14 . 1.425(2) yes
C13 H131 . 0.955 no
C14 H141 . 0.958 no
C15 C16 . 1.509(3) yes
C15 O5 . 1.4581(18) yes
C15 H151 . 0.956 no
C15 H152 . 0.959 no
C16 C17 . 1.510(3) yes
C16 H161 . 0.960 no
C16 H162 . 0.954 no
C17 C18 . 1.508(2) yes
C17 H171 . 0.956 no
C17 H172 . 0.957 no
C18 O5 . 1.453(2) yes
C18 H181 . 0.956 no
C18 H182 . 0.962 no
