#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:15:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180471 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/40/7214048.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_7214048
loop_
_publ_author_name
'Han, Li-Wei'
'Lü, Jian'
'Lin, Zu-Jin'
'Cao, Rong'
_publ_section_title
;
 Cobalt-cluster-based coordination polymers with size-matching mixed
 ligands
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1749
_journal_paper_doi               10.1039/c3ce42110d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C29 H20 Co F6 N2 O4'
_chemical_formula_weight         633.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.457(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.812(6)
_cell_length_b                   13.727(5)
_cell_length_c                   14.452(5)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5127
_cell_measurement_theta_min      2.5046
_cell_volume                     2715.6(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30699
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0481
_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)+(0.0272P)²+2.0467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                5217
_reflns_number_total             6204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42110d.txt
_cod_data_source_block           5_bcphfp_bpe_Co_H2O2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2715.6(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.39042(2) 0.96176(2) 0.57702(2) 0.02795(9) Uani 1 1 d
N2 N 0.37647(13) 1.11846(13) 0.57441(14) 0.0303(4) Uani 1 1 d
O1 O 0.23887(11) 0.95498(12) 0.56065(12) 0.0361(4) Uani 1 1 d
O3 O 0.39975(11) 0.95157(11) 0.43954(12) 0.0333(4) Uani 1 1 d
O2 O 0.35643(11) 0.95832(13) 0.71004(13) 0.0407(4) Uani 1 1 d
C1 C 0.26740(17) 0.94899(16) 0.65437(19) 0.0336(5) Uani 1 1 d
O4 O 0.53954(10) 0.96018(11) 0.65304(12) 0.0321(4) Uani 1 1 d
C5 C 0.06778(16) 0.86042(18) 0.78986(19) 0.0351(5) Uani 1 1 d
C14 C 0.29255(15) 1.05236(16) 0.31202(17) 0.0305(5) Uani 1 1 d
C16 C 0.11791(17) 1.03994(18) 0.2498(2) 0.0388(6) Uani 1 1 d
N1 N 0.39525(14) 0.80237(14) 0.58205(15) 0.0332(4) Uani 1 1 d
C11 C 0.10779(16) 1.13575(18) 0.21708(19) 0.0348(5) Uani 1 1 d
C2 C 0.19618(16) 0.92259(18) 0.70167(18) 0.0348(5) Uani 1 1 d
C17 C 0.39170(16) 1.01119(16) 0.37104(17) 0.0287(5) Uani 1 1 d
C4 C 0.03642(17) 0.8713(2) 0.68705(19) 0.0397(6) Uani 1 1 d
C15 C 0.20916(17) 0.99903(19) 0.2985(2) 0.0386(6) Uani 1 1 d
C3 C 0.09960(18) 0.9023(2) 0.6432(2) 0.0393(6) Uani 1 1 d
F6 F 0.04161(12) 1.16888(18) 0.01788(13) 0.0796(6) Uani 1 1 d
C20 C 0.41834(17) 0.59869(16) 0.59902(17) 0.0325(5) Uani 1 1 d
C8 C 0.00417(16) 1.17881(18) 0.16430(19) 0.0365(5) Uani 1 1 d
C18 C 0.33536(19) 0.74537(18) 0.6071(2) 0.0430(6) Uani 1 1 d
C6 C 0.16458(18) 0.8806(2) 0.8480(2) 0.0480(7) Uani 1 1 d
C13 C 0.28262(17) 1.14633(18) 0.2745(2) 0.0379(6) Uani 1 1 d
C22 C 0.4669(2) 0.75673(19) 0.5650(2) 0.0440(6) Uani 1 1 d
C19 C 0.34390(19) 0.64586(18) 0.6160(2) 0.0428(6) Uani 1 1 d
C12 C 0.19165(17) 1.18811(19) 0.2290(2) 0.0408(6) Uani 1 1 d
C10 C -0.0287(2) 1.1528(3) 0.0527(2) 0.0527(8) Uani 1 1 d
C21 C 0.4805(2) 0.65754(19) 0.5738(2) 0.0465(7) Uani 1 1 d
F1 F -0.08657(13) 1.32601(14) 0.14426(18) 0.0842(7) Uani 1 1 d
F2 F 0.04586(13) 1.33662(13) 0.11888(17) 0.0772(6) Uani 1 1 d
F3 F -0.05202(13) 1.05918(15) 0.03708(13) 0.0672(5) Uani 1 1 d
F4 F -0.10620(12) 1.20364(16) -0.00655(13) 0.0717(6) Uani 1 1 d
F5 F 0.05073(14) 1.31901(13) 0.26826(17) 0.0742(5) Uani 1 1 d
C28 C 0.44841(18) 1.17667(17) 0.63130(19) 0.0355(5) Uani 1 1 d
C29 C 0.44111(18) 1.27725(18) 0.6323(2) 0.0372(5) Uani 1 1 d
C25 C 0.35516(17) 1.32212(16) 0.57066(18) 0.0342(5) Uani 1 1 d
C26 C 0.27991(19) 1.26129(18) 0.5137(2) 0.0417(6) Uani 1 1 d
C7 C 0.22815(18) 0.9110(2) 0.8039(2) 0.0461(7) Uani 1 1 d
C23 C 0.4332(2) 0.49030(18) 0.6106(2) 0.0401(6) Uani 1 1 d
C27 C 0.29228(18) 1.16187(18) 0.5177(2) 0.0394(6) Uani 1 1 d
C24 C 0.3418(2) 0.43123(19) 0.5641(3) 0.0488(7) Uani 1 1 d
C9 C 0.0040(2) 1.2908(2) 0.1736(3) 0.0575(8) Uani 1 1 d
H2 H -0.0283(18) 0.8584(17) 0.6458(18) 0.033(6) Uiso 1 1 d
H19 H 0.5093(19) 1.1456(19) 0.6702(19) 0.041(7) Uiso 1 1 d
H17 H 0.222(2) 1.2889(19) 0.471(2) 0.046(8) Uiso 1 1 d
H7 H 0.2147(19) 0.935(2) 0.321(2) 0.045(7) Uiso 1 1 d
H18 H 0.2380(19) 1.117(2) 0.480(2) 0.047(8) Uiso 1 1 d
H14 H 0.478(2) 0.469(2) 0.584(2) 0.054(8) Uiso 1 1 d
H3 H 0.190(2) 0.872(2) 0.920(2) 0.056(8) Uiso 1 1 d
H12 H 0.508(2) 0.798(2) 0.547(2) 0.052(8) Uiso 1 1 d
H9 H 0.286(2) 0.778(2) 0.619(2) 0.055(8) Uiso 1 1 d
H20 H 0.497(2) 1.3124(19) 0.674(2) 0.047(8) Uiso 1 1 d
H8 H 0.063(2) 1.003(2) 0.238(2) 0.048(8) Uiso 1 1 d
H5 H 0.188(2) 1.253(2) 0.207(2) 0.052(8) Uiso 1 1 d
H6 H 0.341(2) 1.184(2) 0.286(2) 0.051(8) Uiso 1 1 d
H11 H 0.532(2) 0.630(2) 0.561(2) 0.054(8) Uiso 1 1 d
H13 H 0.461(2) 0.475(2) 0.683(3) 0.076(11) Uiso 1 1 d
H1 H 0.076(2) 0.911(2) 0.573(2) 0.054(8) Uiso 1 1 d
H15 H 0.295(3) 0.447(2) 0.589(3) 0.074(11) Uiso 1 1 d
H16 H 0.307(3) 0.449(2) 0.492(3) 0.081(11) Uiso 1 1 d
H4 H 0.296(2) 0.921(2) 0.845(2) 0.055(8) Uiso 1 1 d
H10 H 0.299(2) 0.612(2) 0.633(2) 0.064(9) Uiso 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O3 Co1 O4 93.49(7) . .
O3 Co1 N2 95.31(7) . .
O4 Co1 N2 95.50(7) . .
O3 Co1 O2 169.78(6) . .
O4 Co1 O2 95.28(6) . .
N2 Co1 O2 89.09(7) . .
O3 Co1 O1 110.00(6) . .
O4 Co1 O1 156.03(7) . .
N2 Co1 O1 87.29(7) . .
O2 Co1 O1 60.91(6) . .
O3 Co1 N1 87.16(7) . .
O4 Co1 N1 87.53(7) . .
N2 Co1 N1 175.95(7) . .
O2 Co1 N1 87.96(7) . .
O1 Co1 N1 88.86(7) . .
O3 Co1 C1 139.94(7) . .
O4 Co1 C1 125.60(8) . .
N2 Co1 C1 89.79(7) . .
O2 Co1 C1 30.56(7) . .
O1 Co1 C1 30.46(7) . .
N1 Co1 C1 86.26(7) . .
C28 N2 C27 116.6(2) . .
C28 N2 Co1 122.48(15) . .
C27 N2 Co1 120.88(16) . .
C1 O1 Co1 88.70(13) . .
C17 O3 Co1 134.40(15) . .
C1 O2 Co1 88.68(14) . .
O1 C1 O2 121.3(2) . .
O1 C1 C2 120.0(2) . .
O2 C1 C2 118.6(2) . .
O1 C1 Co1 60.84(12) . .
O2 C1 Co1 60.77(12) . .
C2 C1 Co1 170.06(17) . .
C17 O4 Co1 131.78(15) 3_676 .
C4 C5 C6 118.3(2) . .
C4 C5 C8 119.5(2) . 3_576
C6 C5 C8 122.1(2) . 3_576
C15 C14 C13 118.8(2) . .
C15 C14 C17 120.6(2) . .
C13 C14 C17 120.6(2) . .
C15 C16 C11 121.1(2) . .
C18 N1 C22 115.7(2) . .
C18 N1 Co1 125.39(16) . .
C22 N1 Co1 118.78(16) . .
C16 C11 C12 118.3(2) . .
C16 C11 C8 119.2(2) . .
C12 C11 C8 122.4(2) . .
C7 C2 C3 118.9(2) . .
C7 C2 C1 120.1(2) . .
C3 C2 C1 120.8(2) . .
O3 C17 O4 125.4(2) . 3_676
O3 C17 C14 118.17(19) . .
O4 C17 C14 116.45(19) 3_676 .
C3 C4 C5 121.1(2) . .
C16 C15 C14 120.2(2) . .
C4 C3 C2 120.3(2) . .
C21 C20 C19 115.7(2) . .
C21 C20 C23 121.8(2) . .
C19 C20 C23 122.5(2) . .
C10 C8 C9 108.2(2) . .
C10 C8 C11 106.6(2) . .
C9 C8 C11 111.8(2) . .
C10 C8 C5 111.9(2) . 3_576
C9 C8 C5 106.5(2) . 3_576
C11 C8 C5 111.8(2) . 3_576
N1 C18 C19 124.2(2) . .
C5 C6 C7 120.6(3) . .
C12 C13 C14 120.8(2) . .
N1 C22 C21 123.2(2) . .
C18 C19 C20 120.1(2) . .
C13 C12 C11 120.6(2) . .
F3 C10 F6 106.6(3) . .
F3 C10 F4 107.0(3) . .
F6 C10 F4 105.9(2) . .
F3 C10 C8 111.1(2) . .
F6 C10 C8 112.1(2) . .
F4 C10 C8 113.6(2) . .
C20 C21 C22 121.1(2) . .
N2 C28 C29 123.8(2) . .
C28 C29 C25 119.4(2) . .
C26 C25 C29 116.5(2) . .
C26 C25 C24 120.3(2) . 1_565
C29 C25 C24 123.1(2) . 1_565
C27 C26 C25 120.6(2) . .
C2 C7 C6 120.8(2) . .
C24 C23 C20 114.6(2) . .
N2 C27 C26 123.0(2) . .
C23 C24 C25 115.8(2) . 1_545
F5 C9 F1 106.6(3) . .
F5 C9 F2 107.1(3) . .
F1 C9 F2 106.2(2) . .
F5 C9 C8 111.2(2) . .
F1 C9 C8 111.6(2) . .
F2 C9 C8 113.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0484(17) .
Co1 O4 2.0573(16) .
Co1 N2 2.1598(19) .
Co1 O2 2.1659(18) .
Co1 O1 2.1675(18) .
Co1 N1 2.189(2) .
Co1 C1 2.481(2) .
N2 C28 1.334(3) .
N2 C27 1.342(3) .
O1 C1 1.258(3) .
O3 C17 1.255(3) .
O2 C1 1.262(3) .
C1 C2 1.504(3) .
O4 C17 1.258(3) 3_676
C5 C4 1.385(4) .
C5 C6 1.385(3) .
C5 C8 1.550(3) 3_576
C14 C15 1.384(3) .
C14 C13 1.385(3) .
C14 C17 1.499(3) .
C16 C15 1.382(3) .
C16 C11 1.386(3) .
N1 C18 1.333(3) .
N1 C22 1.334(3) .
C11 C12 1.388(3) .
C11 C8 1.547(3) .
C2 C7 1.378(4) .
C2 C3 1.384(3) .
C17 O4 1.258(3) 3_676
C4 C3 1.383(3) .
F6 C10 1.337(3) .
C20 C21 1.375(3) .
C20 C19 1.379(3) .
C20 C23 1.504(3) .
C8 C10 1.538(4) .
C8 C9 1.544(4) .
C8 C5 1.550(3) 3_576
C18 C19 1.373(3) .
C6 C7 1.387(4) .
C13 C12 1.378(3) .
C22 C21 1.375(4) .
C10 F3 1.327(4) .
C10 F4 1.337(3) .
F1 C9 1.333(3) .
F2 C9 1.334(3) .
F5 C9 1.333(4) .
C28 C29 1.385(3) .
C29 C25 1.388(3) .
C25 C26 1.384(3) .
C25 C24 1.509(3) 1_565
C26 C27 1.375(3) .
C23 C24 1.498(4) .
C24 C25 1.509(3) 1_545
