#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003652.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_7003652
loop_
_publ_author_name
'Santra, Bidyut Kumar'
'Chen, Jia-Li'
'Sarkar, Bijay'
'Liu, C. W.'
_publ_section_title
;
 The coordination chemistry of selenophosphite ligands. Synthesis and
 characterization of heterometallic tetranuclear clusters
 [M{CpFe(CO)2P(Se)(OR)2}3](PF6) (M = Cu, Ag; R = nPr, iPr) and
 [Cu(μ-X) {CpFe(CO)2P(Se)(OiPr)2}]2 (X = Cl, Br)
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              2270
_journal_page_last               2276
_journal_paper_doi               10.1039/b717963d
_journal_year                    2008
_chemical_formula_sum            'C39 H57 Cu F6 Fe3 O12 P4 Se3'
_chemical_formula_weight         1423.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.0809(13)
_cell_length_b                   13.0809(13)
_cell_length_c                   18.877(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.89
_cell_measurement_theta_min      2.15
_cell_volume                     2797.3(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3147
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.80
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.275
_exptl_absorpt_correction_T_max  0.7125
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.00339(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0285
_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)+(0.0245P)²+1.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                1116
_reflns_number_total             1258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717963d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               7003652
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.56305(7) 0.12585(5) 0.2500 0.0545(2) Uani 1 2 d S . .
Cu1 Cu 0.6667 0.3333 0.2500 0.0452(4) Uani 1 6 d S . .
Fe1 Fe 0.25283(9) -0.10648(9) 0.2500 0.0477(3) Uani 1 2 d S . .
P1 P 0.38128(16) 0.08489(15) 0.2500 0.0422(5) Uani 1 2 d S . .
P2 P 0.0000 0.0000 0.5000 0.0608(9) Uani 1 6 d S . .
O1 O 0.3572(3) 0.1528(3) 0.31190(18) 0.0523(10) Uani 1 1 d . . .
O2 O 0.3798(4) -0.1524(5) 0.3596(3) 0.1048(17) Uani 1 1 d . . .
C1 C 0.3828(7) 0.1408(6) 0.3844(3) 0.085(2) Uani 1 1 d . . .
H1A H 0.4518 0.1315 0.3863 0.102 Uiso 1 1 calc R . .
H1B H 0.3168 0.0706 0.4045 0.102 Uiso 1 1 calc R . .
C2 C 0.4044(8) 0.2443(8) 0.4261(4) 0.125(3) Uani 1 1 d . . .
H2A H 0.4676 0.3141 0.4038 0.150 Uiso 1 1 calc R . .
H2B H 0.3340 0.2513 0.4245 0.150 Uiso 1 1 calc R . .
C3 C 0.4352(10) 0.2431(11) 0.4995(4) 0.164(5) Uani 1 1 d . . .
H3A H 0.4477 0.3140 0.5223 0.246 Uiso 1 1 calc R . .
H3B H 0.5062 0.2387 0.5020 0.246 Uiso 1 1 calc R . .
H3C H 0.3723 0.1758 0.5228 0.246 Uiso 1 1 calc R . .
C4 C 0.3306(5) -0.1323(5) 0.3170(4) 0.0666(17) Uani 1 1 d . . .
C5 C 0.1209(7) -0.0618(8) 0.2500 0.098(4) Uani 1 2 d S . .
H5A H 0.1324 0.0183 0.2500 0.117 Uiso 1 2 calc SR . .
C6 C 0.1086(6) -0.1308(7) 0.3099(4) 0.084(2) Uani 1 1 d . . .
H6A H 0.1104 -0.1076 0.3595 0.100 Uiso 1 1 calc R . .
C7 C 0.0870(5) -0.2390(6) 0.2862(3) 0.0800(19) Uani 1 1 d . . .
H7A H 0.0729 -0.3058 0.3163 0.096 Uiso 1 1 calc R . .
F1 F 0.0000 0.0000 0.4222(4) 0.243(7) Uani 1 3 d S . .
F2 F 0.0000 0.1142(12) 0.5000 0.239(10) Uani 0.67 2 d SP . .
F3 F 0.097(2) 0.121(3) 0.4763(15) 0.170(13) Uani 0.33 1 d P . .
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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
P1 Se1 Cu1 102.36(6) . . ?
Se1 Cu1 Se1 120.0 . 2_655 ?
Se1 Cu1 Se1 120.0 . 3_665 ?
Se1 Cu1 Se1 120.0 2_655 3_665 ?
C4 Fe1 C4 92.0(4) 4 . ?
C4 Fe1 C5 134.0(2) 4 . ?
C4 Fe1 C5 134.0(2) . . ?
C4 Fe1 C6 98.4(3) 4 4 ?
C4 Fe1 C6 158.1(3) . 4 ?
C5 Fe1 C6 39.5(2) . 4 ?
C4 Fe1 C6 158.1(3) 4 . ?
C4 Fe1 C6 98.4(3) . . ?
C5 Fe1 C6 39.5(2) . . ?
C6 Fe1 C6 65.8(4) 4 . ?
C4 Fe1 C7 93.8(3) 4 4 ?
C4 Fe1 C7 122.2(3) . 4 ?
C5 Fe1 C7 64.7(3) . 4 ?
C6 Fe1 C7 38.3(3) 4 4 ?
C6 Fe1 C7 64.4(3) . 4 ?
C4 Fe1 C7 122.2(3) 4 . ?
C4 Fe1 C7 93.8(3) . . ?
C5 Fe1 C7 64.7(3) . . ?
C6 Fe1 C7 64.4(3) 4 . ?
C6 Fe1 C7 38.3(3) . . ?
C7 Fe1 C7 38.0(3) 4 . ?
C4 Fe1 P1 91.84(19) 4 . ?
C4 Fe1 P1 91.84(19) . . ?
C5 Fe1 P1 87.1(2) . . ?
C6 Fe1 P1 106.9(2) 4 . ?
C6 Fe1 P1 106.9(2) . . ?
C7 Fe1 P1 145.16(19) 4 . ?
C7 Fe1 P1 145.16(19) . . ?
O1 P1 O1 94.5(3) 4 . ?
O1 P1 Se1 111.23(14) 4 . ?
O1 P1 Se1 111.23(14) . . ?
O1 P1 Fe1 112.43(14) 4 . ?
O1 P1 Fe1 112.43(14) . . ?
Se1 P1 Fe1 113.59(9) . . ?
F1 P2 F1 180.000(4) 7_556 . ?
F1 P2 F2 90.000(6) 7_556 2 ?
F1 P2 F2 90.000(6) . 2 ?
F1 P2 F2 90.000(1) 7_556 3 ?
F1 P2 F2 90.000(2) . 3 ?
F2 P2 F2 120.000(3) 2 3 ?
F1 P2 F2 90.000(1) 7_556 . ?
F1 P2 F2 90.000(2) . . ?
F2 P2 F2 120.000(3) 2 . ?
F2 P2 F2 120.000(7) 3 . ?
F1 P2 F3 107.2(12) 7_556 2 ?
F1 P2 F3 72.8(12) . 2 ?
F2 P2 F3 51.4(19) 2 2 ?
F2 P2 F3 159.8(11) 3 2 ?
F2 P2 F3 71.6(18) . 2 ?
F1 P2 F3 72.8(12) 7_556 7_556 ?
F1 P2 F3 107.2(12) . 7_556 ?
F2 P2 F3 159.8(11) 2 7_556 ?
F2 P2 F3 51.4(19) 3 7_556 ?
F2 P2 F3 71.6(18) . 7_556 ?
F3 P2 F3 143(4) 2 7_556 ?
F1 P2 F3 107.2(12) 7_556 . ?
F1 P2 F3 72.8(12) . . ?
F2 P2 F3 159.8(11) 2 . ?
F2 P2 F3 71.6(18) 3 . ?
F2 P2 F3 51.4(19) . . ?
F3 P2 F3 111.7(11) 2 . ?
F3 P2 F3 40(2) 7_556 . ?
F1 P2 F3 107.2(12) 7_556 3 ?
F1 P2 F3 72.8(12) . 3 ?
F2 P2 F3 71.6(18) 2 3 ?
F2 P2 F3 51.4(19) 3 3 ?
F2 P2 F3 159.8(11) . 3 ?
F3 P2 F3 111.7(11) 2 3 ?
F3 P2 F3 103(4) 7_556 3 ?
F3 P2 F3 111.7(11) . 3 ?
F1 P2 F3 72.8(12) 7_556 9_556 ?
F1 P2 F3 107.2(12) . 9_556 ?
F2 P2 F3 71.6(18) 2 9_556 ?
F2 P2 F3 159.8(11) 3 9_556 ?
F2 P2 F3 51.4(19) . 9_556 ?
F3 P2 F3 40(2) 2 9_556 ?
F3 P2 F3 111.7(11) 7_556 9_556 ?
F3 P2 F3 103(4) . 9_556 ?
F3 P2 F3 143(4) 3 9_556 ?
F1 P2 F3 72.8(12) 7_556 8_556 ?
F1 P2 F3 107.2(12) . 8_556 ?
F2 P2 F3 51.4(19) 2 8_556 ?
F2 P2 F3 71.6(18) 3 8_556 ?
F2 P2 F3 159.8(11) . 8_556 ?
F3 P2 F3 103(4) 2 8_556 ?
F3 P2 F3 111.7(11) 7_556 8_556 ?
F3 P2 F3 143(4) . 8_556 ?
F3 P2 F3 40(2) 3 8_556 ?
F3 P2 F3 111.7(11) 9_556 8_556 ?
C1 O1 P1 121.1(3) . . ?
O1 C1 C2 111.1(5) . . ?
C3 C2 C1 115.6(8) . . ?
O2 C4 Fe1 177.9(6) . . ?
C6 C5 C6 107.1(8) . 4 ?
C6 C5 Fe1 70.3(4) . . ?
C6 C5 Fe1 70.3(4) 4 . ?
C7 C6 C5 107.4(7) . . ?
C7 C6 Fe1 71.6(3) . . ?
C5 C6 Fe1 70.2(5) . . ?
C7 C7 C6 109.0(4) 4 . ?
C7 C7 Fe1 71.01(17) 4 . ?
C6 C7 Fe1 70.1(4) . . ?
P2 F1 F3 54.8(7) . . ?
P2 F1 F3 54.8(7) . 2 ?
F3 F1 F3 90.1(10) . 2 ?
P2 F1 F3 54.8(7) . 3 ?
F3 F1 F3 90.1(10) . 3 ?
F3 F1 F3 90.1(10) 2 3 ?
F3 F2 F3 130(3) 9_556 . ?
F3 F2 P2 65.1(16) 9_556 . ?
F3 F2 P2 65.1(16) . . ?
F3 F2 F3 36.1(19) 9_556 2 ?
F3 F2 F3 109(2) . 2 ?
P2 F2 F3 54.7(10) . 2 ?
F3 F2 F3 109(2) 9_556 7_556 ?
F3 F2 F3 36.1(19) . 7_556 ?
P2 F2 F3 54.7(10) . 7_556 ?
F3 F2 F3 109(2) 2 7_556 ?
F3 F3 F2 96(5) 7_556 . ?
F3 F3 P2 69.8(11) 7_556 . ?
F2 F3 P2 63.5(12) . . ?
F3 F3 F2 47(4) 7_556 3 ?
F2 F3 F2 114.3(16) . 3 ?
P2 F3 F2 53.6(12) . 3 ?
F3 F3 F1 114(3) 7_556 . ?
F2 F3 F1 84.4(13) . . ?
P2 F3 F1 52.4(8) . . ?
F2 F3 F1 72.7(15) 3 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 P1 2.160(2) . ?
Se1 Cu1 2.3505(7) . ?
Cu1 Se1 2.3505(7) 2_655 ?
Cu1 Se1 2.3505(7) 3_665 ?
Fe1 C4 1.758(7) 4 ?
Fe1 C4 1.758(7) . ?
Fe1 C5 2.081(9) . ?
Fe1 C6 2.083(6) 4 ?
Fe1 C6 2.083(6) . ?
Fe1 C7 2.102(5) 4 ?
Fe1 C7 2.102(5) . ?
Fe1 P1 2.210(2) . ?
P1 O1 1.592(3) 4 ?
P1 O1 1.592(3) . ?
P2 F1 1.469(8) 7_556 ?
P2 F1 1.469(8) . ?
P2 F2 1.494(15) 2 ?
P2 F2 1.494(15) 3 ?
P2 F2 1.494(15) . ?
P2 F3 1.515(15) 2 ?
P2 F3 1.515(15) 7_556 ?
P2 F3 1.515(15) . ?
P2 F3 1.515(15) 3 ?
P2 F3 1.515(15) 9_556 ?
P2 F3 1.515(15) 8_556 ?
O1 C1 1.435(7) . ?
O2 C4 1.140(6) . ?
C1 C2 1.467(8) . ?
C2 C3 1.444(10) . ?
C5 C6 1.406(8) . ?
C5 C6 1.406(8) 4 ?
C6 C7 1.372(10) . ?
C7 C7 1.367(12) 4 ?
F1 F3 1.77(3) . ?
F1 F3 1.77(3) 2 ?
F1 F3 1.77(3) 3 ?
F2 F3 1.31(4) 9_556 ?
F2 F3 1.31(4) . ?
F2 F3 1.76(4) 2 ?
F2 F3 1.76(4) 7_556 ?
F3 F3 1.04(6) 7_556 ?
F3 F2 1.76(4) 3 ?
