#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207743.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_7207743
loop_
_publ_author_name
'Maxim, Catalin'
'Branzea, Diana'
'Allain, Magali'
'Andruh, Marius'
'Clérac, Rodolphe'
'Iorga, Bogdan I.'
'Avarvari, Narcis'
_publ_section_title
;
 Cyanomethylene-bis(phosphonate) as ditopical ligand: stepwise formation
 of a 2-D heterometallic Fe(iii)--Ag(i) coordination network
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3096
_journal_paper_doi               10.1039/c2ce06261e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C36 H62 Fe N3 O19 P6'
_chemical_formula_weight         1082.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9238(17)
_cell_length_b                   22.9238(17)
_cell_length_c                   22.9238(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.7
_cell_volume                     12046.5(15)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       'rotation, phi. incr. =1'
_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  0.1705
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49210
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   wingx
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.0678
_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/[σ²(Fo²)+(0.1144P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                1416
_reflns_number_total             3938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06261e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7207743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'y, z, x'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'z, x, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'-z, -x, -y'
'z, -x-1/2, y-1/2'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
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
C1 C 0.3582(3) 0.1975(2) 0.1427(3) 0.0809(16) Uani 1 1 d .
C2 C 0.3976(4) 0.1813(3) 0.0981(4) 0.108(2) Uani 1 1 d .
C3 C 0.3931(3) 0.3674(3) 0.1511(3) 0.104(2) Uani 1 1 d .
H3A H 0.3686 0.3827 0.1819 0.125 Uiso 1 1 calc R
H3B H 0.3924 0.3949 0.1190 0.125 Uiso 1 1 calc R
C4 C 0.4532(3) 0.3207(3) 0.2233(3) 0.107(2) Uani 1 1 d .
H4A H 0.4924 0.3155 0.2385 0.129 Uiso 1 1 calc R
H4B H 0.4293 0.3371 0.2540 0.129 Uiso 1 1 calc R
C5 C 0.4550(3) 0.3617(3) 0.1734(3) 0.102(2) Uani 1 1 d .
C6 C 0.4735(4) 0.4222(3) 0.1968(4) 0.162(4) Uani 1 1 d .
H6A H 0.4753 0.4495 0.1651 0.243 Uiso 1 1 calc R
H6B H 0.5112 0.4192 0.2147 0.243 Uiso 1 1 calc R
H6C H 0.4456 0.4353 0.2250 0.243 Uiso 1 1 calc R
C7 C 0.2982(4) 0.0381(3) 0.1733(4) 0.124(3) Uani 1 1 d .
H7A H 0.2716 0.0392 0.2062 0.149 Uiso 1 1 calc R
H7B H 0.3232 0.0043 0.1781 0.149 Uiso 1 1 calc R
C8 C 0.2307(4) 0.0862(3) 0.1045(4) 0.133(3) Uani 1 1 d .
H8A H 0.2131 0.0825 0.0662 0.160 Uiso 1 1 calc R
H8B H 0.1994 0.0906 0.1326 0.160 Uiso 1 1 calc R
C9 C 0.2632(4) 0.0311(3) 0.1179(4) 0.108(2) Uani 1 1 d .
C10 C 0.3043(6) 0.0184(4) 0.0686(5) 0.179(4) Uani 1 1 d .
H10A H 0.2826 0.0145 0.0330 0.268 Uiso 1 1 calc R
H10B H 0.3248 -0.0173 0.0764 0.268 Uiso 1 1 calc R
H10C H 0.3317 0.0498 0.0648 0.268 Uiso 1 1 calc R
C11 C 0.2205(5) -0.0194(4) 0.1261(6) 0.215(6) Uani 1 1 d .
H11A H 0.1982 -0.0246 0.0910 0.322 Uiso 1 1 calc R
H11B H 0.1946 -0.0107 0.1579 0.322 Uiso 1 1 calc R
H11C H 0.2417 -0.0545 0.1345 0.322 Uiso 1 1 calc R
C12 C 0.4961(4) 0.3408(4) 0.1252(4) 0.151(4) Uani 1 1 d .
H12A H 0.4955 0.3682 0.0935 0.227 Uiso 1 1 calc R
H12B H 0.4836 0.3033 0.1114 0.227 Uiso 1 1 calc R
H12C H 0.5350 0.3378 0.1403 0.227 Uiso 1 1 calc R
Fe1 Fe 0.24483(4) 0.24483(4) 0.24483(4) 0.0784(5) Uani 1 3 d S
N1 N 0.4293(4) 0.1669(4) 0.0625(4) 0.173(4) Uani 1 1 d .
O1 O 0.32256(17) 0.27434(16) 0.22278(18) 0.0880(12) Uani 1 1 d .
O2 O 0.36975(16) 0.31155(16) 0.13142(16) 0.0812(11) Uani 1 1 d .
O3 O 0.42937(17) 0.26332(17) 0.20615(18) 0.0894(12) Uani 1 1 d .
O4 O 0.26817(16) 0.16847(16) 0.21109(18) 0.0897(12) Uani 1 1 d .
O5 O 0.26561(19) 0.13790(17) 0.10540(19) 0.0938(12) Uani 1 1 d .
O6 O 0.33336(17) 0.08931(15) 0.17435(18) 0.0852(11) Uani 1 1 d .
P1 P 0.36735(7) 0.26193(6) 0.17812(7) 0.0724(5) Uani 1 1 d .
P2 P 0.30446(7) 0.14922(6) 0.16071(7) 0.0753(5) Uani 1 1 d .
O1W O 0.0428(3) 0.0428(3) 0.0428(3) 0.185(5) Uani 1 3 d S
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'
Fe Fe 0.3463 0.8444 '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'
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
C2 C1 P1 119.7(5) . .
C2 C1 P2 117.7(5) . .
P1 C1 P2 122.6(4) . .
N1 C2 C1 178.5(9) . .
O2 C3 C5 111.9(5) . .
O3 C4 C5 111.8(5) . .
C4 C5 C3 106.8(6) . .
C4 C5 C12 112.1(7) . .
C3 C5 C12 111.1(6) . .
C4 C5 C6 108.0(6) . .
C3 C5 C6 107.3(6) . .
C12 C5 C6 111.3(7) . .
O6 C7 C9 113.7(6) . .
O5 C8 C9 114.7(6) . .
C8 C9 C10 108.8(7) . .
C8 C9 C7 110.3(6) . .
C10 C9 C7 108.7(8) . .
C8 C9 C11 110.1(8) . .
C10 C9 C11 110.4(9) . .
C7 C9 C11 108.5(8) . .
O1 Fe1 O1 90.55(17) 9 .
O1 Fe1 O1 90.55(17) 9 5
O1 Fe1 O1 90.55(17) . 5
O1 Fe1 O4 87.66(15) 9 9
O1 Fe1 O4 91.92(17) . 9
O1 Fe1 O4 176.96(16) 5 9
O1 Fe1 O4 176.96(16) 9 .
O1 Fe1 O4 87.66(15) . .
O1 Fe1 O4 91.92(17) 5 .
O4 Fe1 O4 89.95(17) 9 .
O1 Fe1 O4 91.92(17) 9 5
O1 Fe1 O4 176.96(16) . 5
O1 Fe1 O4 87.66(15) 5 5
O4 Fe1 O4 89.95(17) 9 5
O4 Fe1 O4 89.95(17) . 5
P1 O1 Fe1 137.7(2) . .
C3 O2 P1 116.1(4) . .
C4 O3 P1 117.7(4) . .
P2 O4 Fe1 135.5(2) . .
C8 O5 P2 117.8(4) . .
C7 O6 P2 118.9(4) . .
O1 P1 O3 110.1(3) . .
O1 P1 O2 111.0(2) . .
O3 P1 O2 103.6(2) . .
O1 P1 C1 114.3(3) . .
O3 P1 C1 109.1(3) . .
O2 P1 C1 108.1(3) . .
O4 P2 O6 110.1(2) . .
O4 P2 O5 111.0(2) . .
O6 P2 O5 104.9(2) . .
O4 P2 C1 113.5(3) . .
O6 P2 C1 108.3(3) . .
O5 P2 C1 108.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.414(9) .
C1 P1 1.698(6) .
C1 P2 1.706(6) .
C2 N1 1.142(9) .
C3 O2 1.459(6) .
C3 C5 1.514(9) .
C4 O3 1.477(7) .
C4 C5 1.481(9) .
C5 C12 1.529(10) .
C5 C6 1.545(9) .
C7 O6 1.424(7) .
C7 C9 1.512(10) .
C8 O5 1.430(8) .
C8 C9 1.498(10) .
C9 C10 1.499(12) .
C9 C11 1.528(11) .
Fe1 O1 1.972(4) 9
Fe1 O1 1.972(4) .
Fe1 O1 1.972(4) 5
Fe1 O4 1.987(4) 9
Fe1 O4 1.987(4) .
Fe1 O4 1.987(4) 5
O1 P1 1.478(4) .
O2 P1 1.563(4) .
O3 P1 1.561(4) .
O4 P2 1.490(4) .
O5 P2 1.571(4) .
O6 P2 1.557(4) .
