#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312777.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_4312777
loop_
_publ_author_name
'Dong Mok Shin'
'In Su Lee'
'Young Keun Chung'
_publ_section_title
;
 Self-Assemblies of New Rigid Angular Ligands and Metal Centers toward the
 Rational Construction and Modification of Novel Coordination Polymer
 Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8838
_journal_page_last               8846
_journal_paper_doi               10.1021/ic0345929
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C29 H17 F12 Mn N3 O4'
_chemical_formula_weight         754.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.928(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3690(10)
_cell_length_b                   20.6240(10)
_cell_length_c                   14.2440(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3339.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1300
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    0.500
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.0768
_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)+(0.1015P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                2477
_reflns_number_total             5838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345929si20030529_081404_6.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312777
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.62257(7) 0.21960(5) 0.16889(6) 0.0655(4) Uani 1 1 d . . .
N1 N 0.7543(4) 0.2791(3) 0.0931(3) 0.0664(13) Uani 1 1 d . . .
N2 N 0.7698(4) 0.1718(3) 0.2482(4) 0.0674(14) Uani 1 1 d . . .
N3 N 1.2544(5) 0.5085(3) -0.0032(4) 0.0934(18) Uani 1 1 d . . .
O1 O 0.6133(4) 0.2858(2) 0.2884(3) 0.0835(13) Uani 1 1 d . . .
O2 O 0.4587(4) 0.2720(2) 0.1336(3) 0.0852(14) Uani 1 1 d . . .
O3 O 0.4926(4) 0.1439(2) 0.2102(3) 0.0825(14) Uani 1 1 d . . .
O4 O 0.6109(4) 0.1638(3) 0.0416(3) 0.0882(14) Uani 1 1 d . . .
C1 C 0.8328(5) 0.3131(3) 0.1421(4) 0.0712(17) Uani 1 1 d . . .
H1 H 0.8293 0.3123 0.2073 0.085 Uiso 1 1 calc R . .
C2 C 0.9205(5) 0.3500(3) 0.1003(5) 0.0743(19) Uani 1 1 d . . .
H2 H 0.9738 0.3735 0.1371 0.089 Uiso 1 1 calc R . .
C3 C 0.9270(5) 0.3512(3) 0.0038(4) 0.0632(16) Uani 1 1 d . . .
C4 C 0.8482(6) 0.3149(4) -0.0459(4) 0.0786(19) Uani 1 1 d . . .
H4 H 0.8521 0.3130 -0.1110 0.094 Uiso 1 1 calc R . .
C5 C 0.7636(6) 0.2811(3) 0.0000(4) 0.0753(18) Uani 1 1 d . . .
H5 H 0.7088 0.2581 -0.0359 0.090 Uiso 1 1 calc R . .
C6 C 1.0154(5) 0.3906(3) -0.0458(4) 0.0718(18) Uani 1 1 d . . .
H6 H 1.0218 0.3839 -0.1101 0.086 Uiso 1 1 calc R . .
C7 C 1.0845(5) 0.4335(3) -0.0081(4) 0.0658(17) Uani 1 1 d . . .
H7 H 1.0804 0.4390 0.0565 0.079 Uiso 1 1 calc R . .
C8 C 1.1707(5) 0.4751(3) -0.0592(4) 0.0594(15) Uani 1 1 d . . .
C9 C 1.1732(5) 0.4834(3) -0.1555(5) 0.0701(17) Uani 1 1 d . . .
H9 H 1.1175 0.4622 -0.1930 0.084 Uiso 1 1 calc R . .
C10 C 1.2546(5) 0.5215(3) -0.1970(5) 0.0769(18) Uani 1 1 d . . .
H10 H 1.2543 0.5264 -0.2619 0.092 Uiso 1 1 calc R . .
C11 C 1.3384(5) 0.5532(3) -0.1417(4) 0.0689(17) Uani 1 1 d . . .
H11 H 1.3945 0.5789 -0.1703 0.083 Uiso 1 1 calc R . .
C12 C 1.3402(5) 0.5473(3) -0.0463(4) 0.0586(15) Uani 1 1 d . . .
C13 C 1.4288(5) 0.5818(3) 0.0098(5) 0.0676(17) Uani 1 1 d . . .
H13 H 1.4790 0.6086 -0.0235 0.081 Uiso 1 1 calc R . .
C14 C 0.8484(6) 0.1348(4) 0.2053(5) 0.081(2) Uani 1 1 d . . .
H14 H 0.8402 0.1284 0.1408 0.097 Uiso 1 1 calc R . .
C15 C 0.9412(6) 0.1054(4) 0.2516(5) 0.0801(19) Uani 1 1 d . . .
H15 H 0.9928 0.0796 0.2180 0.096 Uiso 1 1 calc R . .
C16 C 0.9593(5) 0.1134(3) 0.3469(4) 0.0668(17) Uani 1 1 d . . .
C17 C 0.8784(6) 0.1539(4) 0.3894(5) 0.087(2) Uani 1 1 d . . .
H17 H 0.8859 0.1624 0.4534 0.104 Uiso 1 1 calc R . .
C18 C 0.7892(5) 0.1812(4) 0.3401(5) 0.080(2) Uani 1 1 d . . .
H18 H 0.7380 0.2083 0.3719 0.096 Uiso 1 1 calc R . .
C19 C 1.0529(5) 0.0798(3) 0.3988(5) 0.0717(18) Uani 1 1 d . . .
H19 H 1.1044 0.0548 0.3640 0.086 Uiso 1 1 calc R . .
C22 C 0.3911(6) 0.2987(4) 0.1902(5) 0.089(2) Uani 1 1 d . . .
C20 C 0.5268(7) 0.3152(4) 0.3192(5) 0.0790(19) Uani 1 1 d . . .
C21 C 0.4173(6) 0.3217(4) 0.2790(5) 0.091(2) Uani 1 1 d . . .
H21 H 0.3587 0.3422 0.3127 0.109 Uiso 1 1 calc R . .
C23 C 0.5507(10) 0.3478(7) 0.4124(7) 0.122(3) Uani 1 1 d . . .
C24 C 0.2648(8) 0.3021(8) 0.1533(8) 0.155(5) Uani 1 1 d . . .
C25 C 0.4266(6) 0.1125(4) 0.1556(5) 0.082(2) Uani 1 1 d . . .
C26 C 0.4360(6) 0.1038(4) 0.0620(5) 0.102(3) Uani 1 1 d . . .
H26 H 0.3798 0.0788 0.0307 0.122 Uiso 1 1 calc R . .
C27 C 0.5260(8) 0.1308(4) 0.0111(5) 0.096(2) Uani 1 1 d . . .
C28 C 0.3244(9) 0.0804(7) 0.2024(7) 0.124(4) Uani 1 1 d . . .
C29 C 0.5333(15) 0.1129(10) -0.0947(8) 0.173(6) Uani 1 1 d . . .
F1 F 0.4618(7) 0.3662(5) 0.4571(5) 0.240(5) Uani 1 1 d . . .
F2 F 0.5941(10) 0.3100(5) 0.4737(5) 0.258(5) Uani 1 1 d . . .
F3 F 0.6188(11) 0.3927(5) 0.4074(5) 0.275(6) Uani 1 1 d . . .
F4 F 0.2421(4) 0.2864(5) 0.0749(4) 0.195(4) Uani 1 1 d . . .
F5 F 0.1906(5) 0.2846(6) 0.2094(5) 0.250(5) Uani 1 1 d . . .
F6 F 0.2378(10) 0.3667(5) 0.1544(10) 0.314(8) Uani 1 1 d . . .
F7 F 0.2512(5) 0.0506(4) 0.1490(4) 0.183(3) Uani 1 1 d . . .
F8 F 0.2564(6) 0.1265(4) 0.2426(6) 0.207(4) Uani 1 1 d . . .
F9 F 0.3534(6) 0.0444(4) 0.2715(5) 0.207(4) Uani 1 1 d . . .
F10 F 0.6330(8) 0.1020(6) -0.1222(6) 0.243(5) Uani 1 1 d . . .
F11 F 0.4581(9) 0.0770(6) -0.1244(4) 0.304(7) Uani 1 1 d . . .
F12 F 0.5150(11) 0.1701(6) -0.1396(5) 0.250(5) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 '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
O4 Mn1 O1 171.10(18) . . ?
O4 Mn1 O2 91.71(18) . . ?
O1 Mn1 O2 79.63(17) . . ?
O4 Mn1 N1 85.36(19) . . ?
O1 Mn1 N1 94.26(18) . . ?
O2 Mn1 N1 101.03(17) . . ?
O4 Mn1 N2 103.0(2) . . ?
O1 Mn1 N2 85.83(19) . . ?
O2 Mn1 N2 162.80(18) . . ?
N1 Mn1 N2 89.09(17) . . ?
O4 Mn1 O3 79.42(17) . . ?
O1 Mn1 O3 100.99(17) . . ?
O2 Mn1 O3 80.96(17) . . ?
N1 Mn1 O3 164.72(18) . . ?
N2 Mn1 O3 92.96(17) . . ?
C1 N1 C5 116.4(5) . . ?
C1 N1 Mn1 119.3(4) . . ?
C5 N1 Mn1 124.3(4) . . ?
C14 N2 C18 115.6(5) . . ?
C14 N2 Mn1 121.6(4) . . ?
C18 N2 Mn1 122.7(4) . . ?
C12 N3 C8 119.7(6) . . ?
C20 O1 Mn1 129.0(4) . . ?
C22 O2 Mn1 126.5(4) . . ?
C25 O3 Mn1 126.1(4) . . ?
C27 O4 Mn1 128.3(4) . . ?
N1 C1 C2 123.0(6) . . ?
C3 C2 C1 119.0(6) . . ?
C4 C3 C2 117.7(6) . . ?
C4 C3 C6 120.0(6) . . ?
C2 C3 C6 122.3(6) . . ?
C3 C4 C5 119.8(6) . . ?
N1 C5 C4 124.1(6) . . ?
C7 C6 C3 126.1(6) . . ?
C6 C7 C8 126.0(6) . . ?
C9 C8 N3 118.4(6) . . ?
C9 C8 C7 125.2(5) . . ?
N3 C8 C7 116.4(6) . . ?
C10 C9 C8 121.9(6) . . ?
C9 C10 C11 119.4(6) . . ?
C12 C11 C10 121.5(6) . . ?
C11 C12 N3 119.0(5) . . ?
C11 C12 C13 120.1(5) . . ?
N3 C12 C13 120.9(6) . . ?
C19 C13 C12 128.5(6) 2_755 . ?
N2 C14 C15 123.2(6) . . ?
C14 C15 C16 121.4(6) . . ?
C15 C16 C17 114.3(6) . . ?
C15 C16 C19 122.5(6) . . ?
C17 C16 C19 123.2(6) . . ?
C18 C17 C16 121.5(6) . . ?
N2 C18 C17 124.0(6) . . ?
C13 C19 C16 126.1(6) 2_745 . ?
O2 C22 C21 128.1(6) . . ?
O2 C22 C24 112.5(8) . . ?
C21 C22 C24 119.3(7) . . ?
O1 C20 C21 128.3(7) . . ?
O1 C20 C23 113.3(7) . . ?
C21 C20 C23 118.3(7) . . ?
C20 C21 C22 122.1(6) . . ?
F3 C23 F1 108.5(12) . . ?
F3 C23 F2 105.6(11) . . ?
F1 C23 F2 98.4(11) . . ?
F3 C23 C20 113.2(10) . . ?
F1 C23 C20 116.3(9) . . ?
F2 C23 C20 113.4(10) . . ?
F4 C24 F5 113.0(13) . . ?
F4 C24 F6 103.4(11) . . ?
F5 C24 F6 97.0(10) . . ?
F4 C24 C22 120.2(8) . . ?
F5 C24 C22 114.6(9) . . ?
F6 C24 C22 104.5(12) . . ?
O3 C25 C26 128.7(6) . . ?
O3 C25 C28 114.3(6) . . ?
C26 C25 C28 117.0(7) . . ?
C25 C26 C27 122.4(7) . . ?
O4 C27 C26 127.6(7) . . ?
O4 C27 C29 114.3(7) . . ?
C26 C27 C29 117.7(8) . . ?
F9 C28 F7 109.8(10) . . ?
F9 C28 F8 102.9(8) . . ?
F7 C28 F8 102.6(9) . . ?
F9 C28 C25 114.1(9) . . ?
F7 C28 C25 116.6(8) . . ?
F8 C28 C25 109.2(10) . . ?
F11 C29 F10 115.6(18) . . ?
F11 C29 F12 105.5(15) . . ?
F10 C29 F12 98.3(10) . . ?
F11 C29 C27 116.0(9) . . ?
F10 C29 C27 114.7(12) . . ?
F12 C29 C27 103.9(14) . . ?
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
Mn1 O4 2.149(5) . ?
Mn1 O1 2.186(5) . ?
Mn1 O2 2.205(4) . ?
Mn1 N1 2.229(5) . ?
Mn1 N2 2.234(5) . ?
Mn1 O3 2.234(4) . ?
N1 C1 1.324(7) . ?
N1 C5 1.333(7) . ?
N2 C14 1.332(8) . ?
N2 C18 1.339(7) . ?
N3 C12 1.410(8) . ?
N3 C8 1.412(7) . ?
O1 C20 1.241(7) . ?
O2 C22 1.250(8) . ?
O3 C25 1.254(7) . ?
O4 C27 1.253(8) . ?
C1 C2 1.395(8) . ?
C2 C3 1.378(8) . ?
C3 C4 1.358(8) . ?
C3 C6 1.481(8) . ?
C4 C5 1.363(8) . ?
C6 C7 1.295(8) . ?
C7 C8 1.499(8) . ?
C8 C9 1.384(8) . ?
C9 C10 1.357(8) . ?
C10 C11 1.389(8) . ?
C11 C12 1.364(7) . ?
C12 C13 1.460(8) . ?
C13 C19 1.316(8) 2_755 ?
C14 C15 1.376(8) . ?
C15 C16 1.379(8) . ?
C16 C17 1.389(9) . ?
C16 C19 1.460(8) . ?
C17 C18 1.347(8) . ?
C19 C13 1.316(8) 2_745 ?
C22 C21 1.379(9) . ?
C22 C24 1.523(11) . ?
C20 C21 1.368(9) . ?
C20 C23 1.509(11) . ?
C23 F3 1.210(12) . ?
C23 F1 1.262(10) . ?
C23 F2 1.263(12) . ?
C24 F4 1.186(11) . ?
C24 F5 1.226(11) . ?
C24 F6 1.367(16) . ?
C25 C26 1.350(9) . ?
C25 C28 1.503(10) . ?
C26 C27 1.381(10) . ?
C27 C29 1.556(13) . ?
C28 F9 1.271(12) . ?
C28 F7 1.276(9) . ?
C28 F8 1.358(13) . ?
C29 F11 1.203(12) . ?
C29 F10 1.225(17) . ?
C29 F12 1.357(19) . ?
