#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312776.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_4312776
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            'C30 H18 F12 Mn N2 O4'
_chemical_formula_weight         753.40
_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                90.0000(13)
_cell_angle_beta                 90.962(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3643(7)
_cell_length_b                   20.6764(7)
_cell_length_c                   14.2671(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.66
_cell_volume                     3351.9(3)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       Denzo-SMN
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.608
_diffrn_measured_fraction_theta_max 0.608
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5733
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.497
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0792
_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)+(0.1306P)²+3.4237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                2656
_reflns_number_total             4669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0345929si20030529_081404_5.cif
_cod_data_source_block           compound5
_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               4312776
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 0.12371(8) 0.22020(4) 0.17084(7) 0.0644(4) Uani 1 1 d . . .
N1 N 0.2705(5) 0.1724(2) 0.2496(4) 0.0700(14) Uani 1 1 d . . .
N2 N 0.2553(5) 0.2795(2) 0.0959(4) 0.0657(13) Uani 1 1 d . . .
O1 O -0.0062(4) 0.1452(2) 0.2119(3) 0.0831(14) Uani 1 1 d . . .
O2 O 0.1120(5) 0.1646(2) 0.0437(3) 0.0848(14) Uani 1 1 d . . .
O3 O 0.1145(4) 0.2864(2) 0.2898(4) 0.0824(13) Uani 1 1 d . . .
O4 O -0.0395(4) 0.2734(2) 0.1355(4) 0.0863(15) Uani 1 1 d . . .
C1 C 0.2910(7) 0.1816(4) 0.3417(5) 0.081(2) Uani 1 1 d . . .
H1 H 0.2398 0.2087 0.3735 0.098 Uiso 1 1 calc R . .
C2 C 0.3800(6) 0.1547(3) 0.3916(5) 0.082(2) Uani 1 1 d . . .
H2 H 0.3881 0.1633 0.4554 0.098 Uiso 1 1 calc R . .
C3 C 0.4601(5) 0.1139(3) 0.3479(5) 0.0664(17) Uani 1 1 d . . .
C4 C 0.4428(6) 0.1052(4) 0.2529(5) 0.083(2) Uani 1 1 d . . .
H4 H 0.4943 0.0793 0.2195 0.100 Uiso 1 1 calc R . .
C5 C 0.3485(7) 0.1351(4) 0.2066(6) 0.085(2) Uani 1 1 d . . .
H5 H 0.3395 0.1287 0.1423 0.102 Uiso 1 1 calc R . .
C6 C 0.5543(5) 0.0805(3) 0.4000(5) 0.0691(17) Uani 1 1 d . . .
H6 H 0.6067 0.0563 0.3650 0.083 Uiso 1 1 calc R . .
C7 C 0.5717(5) 0.0814(3) 0.4906(5) 0.0659(16) Uani 1 1 d . . .
H7 H 0.5203 0.1072 0.5241 0.079 Uiso 1 1 calc R . .
C8 C 0.6608(5) 0.0474(3) 0.5464(4) 0.0592(15) Uani 1 1 d . . .
C9 C 0.6614(6) 0.0535(3) 0.6425(5) 0.0704(17) Uani 1 1 d . . .
H9 H 0.6058 0.0796 0.6712 0.084 Uiso 1 1 calc R . .
C10 C 0.7447(6) 0.0208(3) 0.6968(5) 0.0757(18) Uani 1 1 d . . .
H10 H 0.7445 0.0252 0.7617 0.091 Uiso 1 1 calc R . .
C11 C 0.8276(6) -0.0179(3) 0.6558(5) 0.0720(17) Uani 1 1 d . . .
H11 H 0.8832 -0.0395 0.6928 0.086 Uiso 1 1 calc R . .
C12 C 0.8280(5) -0.0248(3) 0.5593(5) 0.0627(16) Uani 1 1 d . . .
C13 C 0.7466(5) 0.0080(3) 0.5058(5) 0.0613(15) Uani 1 1 d . . .
H13 H 0.7482 0.0041 0.4409 0.074 Uiso 1 1 calc R . .
C14 C 0.9156(5) -0.0661(3) 0.5084(5) 0.0674(17) Uani 1 1 d . . .
H14 H 0.9206 -0.0600 0.4440 0.081 Uiso 1 1 calc R . .
C15 C 0.5159(6) 0.3910(3) -0.0450(5) 0.0723(18) Uani 1 1 d . . .
H15 H 0.5216 0.3843 -0.1092 0.087 Uiso 1 1 calc R . .
C16 C 0.4287(6) 0.3511(3) 0.0051(5) 0.0631(16) Uani 1 1 d . . .
C17 C 0.4211(6) 0.3499(3) 0.1026(5) 0.0761(19) Uani 1 1 d . . .
H17 H 0.4746 0.3731 0.1395 0.091 Uiso 1 1 calc R . .
C18 C 0.3337(6) 0.3142(3) 0.1438(5) 0.0731(18) Uani 1 1 d . . .
H18 H 0.3294 0.3145 0.2088 0.088 Uiso 1 1 calc R . .
C19 C 0.3475(7) 0.3155(3) -0.0450(5) 0.081(2) Uani 1 1 d . . .
H19 H 0.3492 0.3149 -0.1102 0.097 Uiso 1 1 calc R . .
C20 C 0.2641(7) 0.2810(3) 0.0014(5) 0.0760(19) Uani 1 1 d . . .
H20 H 0.2100 0.2572 -0.0340 0.091 Uiso 1 1 calc R . .
C21 C 0.0282(8) 0.1311(4) 0.0134(5) 0.093(2) Uani 1 1 d . . .
C22 C -0.0640(8) 0.1054(4) 0.0632(6) 0.104(3) Uani 1 1 d . . .
H22 H -0.1218 0.0817 0.0317 0.124 Uiso 1 1 calc R . .
C23 C -0.0721(7) 0.1144(4) 0.1586(5) 0.083(2) Uani 1 1 d . . .
C24 C 0.028(2) 0.1161(10) -0.0910(9) 0.185(7) Uani 1 1 d . . .
C25 C -0.1762(11) 0.0806(7) 0.2050(8) 0.127(4) Uani 1 1 d . . .
C26 C 0.0292(8) 0.3164(3) 0.3216(5) 0.081(2) Uani 1 1 d . . .
C27 C -0.0809(7) 0.3226(4) 0.2815(5) 0.095(3) Uani 1 1 d . . .
H27 H -0.1395 0.3433 0.3149 0.115 Uiso 1 1 calc R . .
C28 C -0.1077(7) 0.2988(4) 0.1920(6) 0.085(2) Uani 1 1 d . . .
C29 C 0.0529(11) 0.3487(6) 0.4143(8) 0.122(4) Uani 1 1 d . . .
C30 C -0.2320(11) 0.3050(8) 0.1542(9) 0.158(6) Uani 1 1 d . . .
F1 F -0.2557(5) 0.2869(5) 0.0762(5) 0.198(4) Uani 1 1 d . . .
F2 F -0.3076(7) 0.2849(7) 0.2122(7) 0.244(6) Uani 1 1 d . . .
F3 F -0.2604(12) 0.3684(5) 0.1566(12) 0.322(9) Uani 1 1 d . . .
F4 F -0.2488(6) 0.0520(4) 0.1506(5) 0.181(3) Uani 1 1 d . . .
F5 F -0.1464(7) 0.0453(5) 0.2730(6) 0.220(5) Uani 1 1 d . . .
F6 F -0.2428(7) 0.1269(5) 0.2444(7) 0.211(5) Uani 1 1 d . . .
F7 F 0.0966(11) 0.3105(6) 0.4754(6) 0.250(5) Uani 1 1 d . . .
F8 F -0.0374(8) 0.3665(6) 0.4578(6) 0.237(5) Uani 1 1 d . . .
F9 F 0.1211(13) 0.3938(6) 0.4082(7) 0.283(8) Uani 1 1 d . . .
F10 F 0.1346(10) 0.1024(7) -0.1192(7) 0.244(6) Uani 1 1 d . . .
F11 F 0.0219(16) 0.1709(6) -0.1372(6) 0.269(6) Uani 1 1 d . . .
F12 F -0.0403(11) 0.0756(6) -0.1221(6) 0.302(8) 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'
Mn Mn 0.3368 0.7283 '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'
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
O2 Mn1 O3 171.0(2) . . ?
O2 Mn1 O4 91.9(2) . . ?
O3 Mn1 O4 79.31(19) . . ?
O2 Mn1 N2 85.52(19) . . ?
O3 Mn1 N2 94.0(2) . . ?
O4 Mn1 N2 100.67(19) . . ?
O2 Mn1 O1 79.46(18) . . ?
O3 Mn1 O1 101.04(19) . . ?
O4 Mn1 O1 81.3(2) . . ?
N2 Mn1 O1 164.9(2) . . ?
O2 Mn1 N1 102.9(2) . . ?
O3 Mn1 N1 86.1(2) . . ?
O4 Mn1 N1 162.9(2) . . ?
N2 Mn1 N1 89.0(2) . . ?
O1 Mn1 N1 93.05(19) . . ?
C5 N1 C1 115.3(6) . . ?
C5 N1 Mn1 121.5(5) . . ?
C1 N1 Mn1 123.1(4) . . ?
C18 N2 C20 116.2(6) . . ?
C18 N2 Mn1 120.2(4) . . ?
C20 N2 Mn1 123.6(5) . . ?
C23 O1 Mn1 126.6(4) . . ?
C21 O2 Mn1 128.7(5) . . ?
C26 O3 Mn1 130.1(5) . . ?
C28 O4 Mn1 126.3(5) . . ?
N1 C1 C2 125.0(7) . . ?
C1 C2 C3 120.2(7) . . ?
C4 C3 C2 115.8(6) . . ?
C4 C3 C6 121.8(6) . . ?
C2 C3 C6 122.3(7) . . ?
C3 C4 C5 120.3(7) . . ?
N1 C5 C4 123.4(8) . . ?
C7 C6 C3 126.4(6) . . ?
C6 C7 C8 128.9(6) . . ?
C9 C8 C13 118.2(6) . . ?
C9 C8 C7 119.5(6) . . ?
C13 C8 C7 122.3(6) . . ?
C8 C9 C10 120.1(6) . . ?
C11 C10 C9 120.8(7) . . ?
C10 C11 C12 119.8(6) . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 C14 117.3(6) . . ?
C11 C12 C14 123.4(6) . . ?
C12 C13 C8 121.7(6) . . ?
C15 C14 C12 126.6(7) 2_645 . ?
C14 C15 C16 126.4(7) 2_655 . ?
C19 C16 C17 117.3(6) . . ?
C19 C16 C15 119.7(6) . . ?
C17 C16 C15 122.9(6) . . ?
C18 C17 C16 119.4(7) . . ?
N2 C18 C17 123.7(7) . . ?
C20 C19 C16 119.5(7) . . ?
N2 C20 C19 123.9(7) . . ?
O2 C21 C22 127.9(7) . . ?
O2 C21 C24 116.1(8) . . ?
C22 C21 C24 116.0(9) . . ?
C23 C22 C21 121.4(7) . . ?
O1 C23 C22 128.8(7) . . ?
O1 C23 C25 115.7(7) . . ?
C22 C23 C25 115.4(8) . . ?
F12 C24 F10 109.0(17) . . ?
F12 C24 F11 112(2) . . ?
F10 C24 F11 94.4(10) . . ?
F12 C24 C21 119.0(10) . . ?
F10 C24 C21 111.1(17) . . ?
F11 C24 C21 108.3(14) . . ?
F5 C25 F4 111.4(11) . . ?
F5 C25 F6 103.7(9) . . ?
F4 C25 F6 102.8(11) . . ?
F5 C25 C23 113.5(10) . . ?
F4 C25 C23 116.5(8) . . ?
F6 C25 C23 107.4(10) . . ?
O3 C26 C27 127.2(7) . . ?
O3 C26 C29 114.5(8) . . ?
C27 C26 C29 118.3(7) . . ?
C26 C27 C28 122.1(7) . . ?
O4 C28 C27 127.8(7) . . ?
O4 C28 C30 113.2(9) . . ?
C27 C28 C30 119.0(8) . . ?
F9 C29 F8 109.6(12) . . ?
F9 C29 F7 106.4(13) . . ?
F8 C29 F7 98.9(11) . . ?
F9 C29 C26 112.5(11) . . ?
F8 C29 C26 115.4(10) . . ?
F7 C29 C26 113.0(10) . . ?
F1 C30 F2 111.0(16) . . ?
F1 C30 F3 106.0(12) . . ?
F2 C30 F3 97.8(11) . . ?
F1 C30 C28 119.9(9) . . ?
F2 C30 C28 112.2(10) . . ?
F3 C30 C28 107.3(15) . . ?
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 O2 2.150(5) . ?
Mn1 O3 2.185(5) . ?
Mn1 O4 2.208(5) . ?
Mn1 N2 2.222(5) . ?
Mn1 O1 2.226(4) . ?
Mn1 N1 2.227(5) . ?
N1 C5 1.332(8) . ?
N1 C1 1.344(9) . ?
N2 C18 1.325(9) . ?
N2 C20 1.353(9) . ?
O1 C23 1.235(9) . ?
O2 C21 1.249(9) . ?
O3 C26 1.242(8) . ?
O4 C28 1.244(8) . ?
C1 C2 1.349(10) . ?
C2 C3 1.395(9) . ?
C3 C4 1.379(10) . ?
C3 C6 1.465(9) . ?
C4 C5 1.395(10) . ?
C6 C7 1.305(9) . ?
C7 C8 1.458(8) . ?
C8 C9 1.377(9) . ?
C8 C13 1.404(8) . ?
C9 C10 1.389(9) . ?
C10 C11 1.375(9) . ?
C11 C12 1.385(9) . ?
C12 C13 1.369(8) . ?
C12 C14 1.507(8) . ?
C14 C15 1.284(8) 2_645 ?
C15 C14 1.284(8) 2_655 ?
C15 C16 1.483(9) . ?
C16 C19 1.372(10) . ?
C16 C17 1.396(9) . ?
C17 C18 1.377(9) . ?
C19 C20 1.367(9) . ?
C21 C22 1.381(10) . ?
C21 C24 1.521(14) . ?
C22 C23 1.379(11) . ?
C23 C25 1.534(11) . ?
C24 F12 1.222(14) . ?
C24 F10 1.31(2) . ?
C24 F11 1.31(2) . ?
C25 F5 1.256(14) . ?
C25 F4 1.269(11) . ?
C25 F6 1.349(14) . ?
C26 C27 1.374(11) . ?
C26 C29 1.501(12) . ?
C27 C28 1.398(12) . ?
C28 C30 1.509(15) . ?
C29 F9 1.217(14) . ?
C29 F8 1.264(11) . ?
C29 F7 1.272(13) . ?
C30 F1 1.200(15) . ?
C30 F2 1.273(13) . ?
C30 F3 1.350(17) . ?
