#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003651.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_7003651
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 Ag F6 Fe3 O12 P4 Se3'
_chemical_formula_weight         1468.03
_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                   13.2836(15)
_cell_length_b                   13.2836(15)
_cell_length_c                   18.5844(19)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.28
_cell_measurement_theta_min      4.17
_cell_volume                     2840.0(5)
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4139
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.196
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.7338
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.193
_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   0.00
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+2.2280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                1416
_reflns_number_total             1685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717963d.txt
_cod_data_source_block           3
_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_cell_volume        2839.9(5)
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               7003651
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
Ag1 Ag 1.6667 1.3333 -0.2500 0.0621(3) Uani 1 6 d S . .
Fe1 Fe 1.24799(10) 0.88931(10) -0.2500 0.0654(4) Uani 1 2 d S . .
Se1 Se 1.55460(8) 1.11097(6) -0.2500 0.0745(3) Uani 1 2 d S . .
P1 P 1.37821(18) 1.07646(17) -0.2500 0.0573(5) Uani 1 2 d S . .
P101 P 1.0000 1.0000 -0.5000 0.0732(9) Uani 1 6 d S . .
O1 O 1.3583(4) 1.1466(4) -0.3125(3) 0.0775(13) Uani 1 1 d . . .
O101 O 1.3700(5) 0.8407(6) -0.3612(4) 0.139(3) Uani 1 1 d . . .
C1 C 1.1203(7) 0.9368(10) -0.2500 0.124(6) Uani 1 2 d S . .
H1A H 1.1329 1.0161 -0.2500 0.149 Uiso 1 2 calc SR . .
C2 C 1.1067(6) 0.8673(8) -0.3112(6) 0.105(3) Uani 1 1 d . . .
H2A H 1.1086 0.8896 -0.3616 0.126 Uiso 1 1 calc R . .
C3 C 1.0842(6) 0.7612(6) -0.2863(5) 0.101(2) Uani 1 1 d . . .
H3A H 1.0695 0.6949 -0.3167 0.121 Uiso 1 1 calc R . .
C4 C 1.3829(9) 1.1366(9) -0.3846(5) 0.121(3) Uani 1 1 d . . .
H4A H 1.3188 1.0667 -0.4051 0.145 Uiso 1 1 calc R . .
H4B H 1.4520 1.1293 -0.3870 0.145 Uiso 1 1 calc R . .
C5 C 1.4017(12) 1.2385(11) -0.4274(6) 0.160(5) Uani 1 1 d . . .
H5A H 1.3286 1.2383 -0.4289 0.192 Uiso 1 1 calc R . .
H5B H 1.4564 1.3077 -0.4013 0.192 Uiso 1 1 calc R . .
C6 C 1.4414(17) 1.2496(19) -0.4969(8) 0.239(10) Uani 1 1 d . . .
H6A H 1.4495 1.3195 -0.5177 0.359 Uiso 1 1 calc R . .
H6B H 1.3869 1.1838 -0.5247 0.359 Uiso 1 1 calc R . .
H6C H 1.5154 1.2533 -0.4969 0.359 Uiso 1 1 calc R . .
C101 C 1.3228(6) 0.8619(6) -0.3175(5) 0.089(2) Uani 1 1 d . . .
F1 F 1.0000 1.0000 -0.4197(5) 0.242(7) Uani 1 3 d S . .
F2 F 1.1136(12) 1.0000 -0.5000 0.232(12) Uani 0.67 2 d SP . .
F2' F 1.1065(14) 1.1065(14) -0.5000 0.33(2) Uani 0.67 2 d SP . .
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'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
Se1 Ag1 Se1 120.0 2_865 . ?
Se1 Ag1 Se1 120.0 2_865 3_785 ?
Se1 Ag1 Se1 120.0 . 3_785 ?
C101 Fe1 C101 91.7(5) 4_554 . ?
C101 Fe1 C1 134.1(3) 4_554 . ?
C101 Fe1 C1 134.1(3) . . ?
C101 Fe1 C2 158.0(3) 4_554 . ?
C101 Fe1 C2 98.3(4) . . ?
C1 Fe1 C2 39.8(3) . . ?
C101 Fe1 C2 98.3(4) 4_554 4_554 ?
C101 Fe1 C2 158.0(3) . 4_554 ?
C1 Fe1 C2 39.8(3) . 4_554 ?
C2 Fe1 C2 66.1(6) . 4_554 ?
C101 Fe1 C3 122.0(3) 4_554 . ?
C101 Fe1 C3 93.9(3) . . ?
C1 Fe1 C3 64.8(3) . . ?
C2 Fe1 C3 38.1(3) . . ?
C2 Fe1 C3 64.2(3) 4_554 . ?
C101 Fe1 C3 93.9(3) 4_554 4_554 ?
C101 Fe1 C3 122.0(3) . 4_554 ?
C1 Fe1 C3 64.8(3) . 4_554 ?
C2 Fe1 C3 64.2(3) . 4_554 ?
C2 Fe1 C3 38.1(3) 4_554 4_554 ?
C3 Fe1 C3 37.6(5) . 4_554 ?
C101 Fe1 P1 91.6(2) 4_554 . ?
C101 Fe1 P1 91.6(2) . . ?
C1 Fe1 P1 87.5(3) . . ?
C2 Fe1 P1 107.5(3) . . ?
C2 Fe1 P1 107.5(3) 4_554 . ?
C3 Fe1 P1 145.7(2) . . ?
C3 Fe1 P1 145.7(2) 4_554 . ?
P1 Se1 Ag1 100.90(6) . . ?
O1 P1 O1 93.7(3) . 4_554 ?
O1 P1 Se1 110.94(17) . . ?
O1 P1 Se1 110.94(17) 4_554 . ?
O1 P1 Fe1 113.14(19) . . ?
O1 P1 Fe1 113.14(19) 4_554 . ?
Se1 P1 Fe1 113.38(10) . . ?
F2' P101 F2' 120.000(3) . 3_675 ?
F2' P101 F2' 120.000(4) . 2_765 ?
F2' P101 F2' 120.000(1) 3_675 2_765 ?
F2' P101 F1 90.000(1) . . ?
F2' P101 F1 90.000(1) 3_675 . ?
F2' P101 F1 90.000(1) 2_765 . ?
F2' P101 F1 90.000(1) . 7_554 ?
F2' P101 F1 90.000(1) 3_675 7_554 ?
F2' P101 F1 90.000(1) 2_765 7_554 ?
F1 P101 F1 180.000(1) . 7_554 ?
F2' P101 F2 180.000(1) . 3_675 ?
F2' P101 F2 60.000(1) 3_675 3_675 ?
F2' P101 F2 60.000(1) 2_765 3_675 ?
F1 P101 F2 90.0 . 3_675 ?
F1 P101 F2 90.000(1) 7_554 3_675 ?
F2' P101 F2 60.000(2) . . ?
F2' P101 F2 60.000(1) 3_675 . ?
F2' P101 F2 180.000(3) 2_765 . ?
F1 P101 F2 90.000(1) . . ?
F1 P101 F2 90.000(1) 7_554 . ?
F2 P101 F2 120.000(3) 3_675 . ?
F2' P101 F2 60.000(2) . 2_765 ?
F2' P101 F2 180.000(1) 3_675 2_765 ?
F2' P101 F2 60.000(2) 2_765 2_765 ?
F1 P101 F2 90.000(1) . 2_765 ?
F1 P101 F2 90.000(2) 7_554 2_765 ?
F2 P101 F2 120.0 3_675 2_765 ?
F2 P101 F2 120.000(2) . 2_765 ?
C4 O1 P1 121.8(5) . . ?
C2 C1 C2 106.5(10) 4_554 . ?
C2 C1 Fe1 70.1(5) 4_554 . ?
C2 C1 Fe1 70.1(5) . . ?
C3 C2 C1 107.0(9) . . ?
C3 C2 Fe1 71.2(4) . . ?
C1 C2 Fe1 70.1(5) . . ?
C3 C3 C2 109.7(6) 4_554 . ?
C3 C3 Fe1 71.2(2) 4_554 . ?
C2 C3 Fe1 70.6(4) . . ?
O1 C4 C5 111.5(8) . . ?
C6 C5 C4 118.9(13) . . ?
O101 C101 Fe1 178.1(8) . . ?
F2' F2 F2' 114(2) 3_675 . ?
F2' F2 P101 56.8(10) 3_675 . ?
F2' F2 P101 56.8(10) . . ?
P101 F2' F2 63.2(10) . 2_765 ?
P101 F2' F2 63.2(10) . . ?
F2 F2' F2 126(2) 2_765 . ?
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
Ag1 Se1 2.5581(7) 2_865 ?
Ag1 Se1 2.5581(7) . ?
Ag1 Se1 2.5581(7) 3_785 ?
Fe1 C101 1.748(8) 4_554 ?
Fe1 C101 1.748(8) . ?
Fe1 C1 2.085(9) . ?
Fe1 C2 2.086(7) . ?
Fe1 C2 2.086(7) 4_554 ?
Fe1 C3 2.094(6) . ?
Fe1 C3 2.094(6) 4_554 ?
Fe1 P1 2.207(2) . ?
Se1 P1 2.151(2) . ?
P1 O1 1.593(4) . ?
P1 O1 1.593(4) 4_554 ?
P101 F2' 1.415(18) . ?
P101 F2' 1.415(18) 3_675 ?
P101 F2' 1.415(18) 2_765 ?
P101 F1 1.493(10) . ?
P101 F1 1.493(10) 7_554 ?
P101 F2 1.509(15) 3_675 ?
P101 F2 1.509(15) . ?
P101 F2 1.509(15) 2_765 ?
O1 C4 1.401(10) . ?
O101 C101 1.144(9) . ?
C1 C2 1.418(11) 4_554 ?
C1 C2 1.418(11) . ?
C2 C3 1.366(11) . ?
C3 C3 1.351(17) 4_554 ?
C4 C5 1.480(12) . ?
C5 C6 1.376(17) . ?
F2 F2' 1.464(8) 3_675 ?
F2 F2' 1.464(8) . ?
F2' F2 1.464(8) 2_765 ?
