#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511817.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_4511817
loop_
_publ_author_name
'Wu, Jing-Yun'
'Hsiao, Cheng-Chu'
'Chiang, Ming-Hsi'
_publ_section_title
;
 Concomitant Crystallization of Genuine Supramolecular Isomeric Rhombus
 Grid and Ribbon
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4321
_journal_paper_doi               10.1021/cg500380v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C30 H22 Co N4 O10'
_chemical_formula_weight         657.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.687(5)
_cell_angle_beta                 111.148(5)
_cell_angle_gamma                112.522(6)
_cell_formula_units_Z            2
_cell_length_a                   10.519(3)
_cell_length_b                   12.038(3)
_cell_length_c                   13.100(3)
_cell_measurement_reflns_used    7351
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.22
_cell_volume                     1373.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19550
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0488
_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)+(0.0675P)²+0.0699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                4438
_reflns_number_total             5597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500380v_si_002.cif
_cod_data_source_block           cpd_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4511816--4511817.cif.
;
_cod_original_cell_volume        1373.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 1.0000 0.0000 1.5000 0.02132(15) Uani 1 2 d S
Co2 Co 1.0000 0.5000 1.5000 0.02267(15) Uani 1 2 d S
O1 O 0.8146(3) 0.3223(2) 0.88297(17) 0.0426(6) Uani 1 1 d .
O2 O 0.7450(2) -0.07850(18) 0.78653(16) 0.0329(5) Uani 1 1 d .
O3 O 0.9521(2) -0.10192(18) 1.23514(16) 0.0344(5) Uani 1 1 d .
O4 O 1.0042(2) 0.06622(17) 1.36187(14) 0.0266(4) Uani 1 1 d .
O5 O 0.9355(2) -0.18490(16) 1.40480(15) 0.0268(4) Uani 1 1 d .
H101 H 0.9483 -0.1720 1.3454 0.040 Uiso 1 1 d R
H102 H 0.8437 -0.2243 1.3879 0.040 Uiso 1 1 d R
O6 O 0.3854(2) 0.34472(19) 0.71845(15) 0.0349(5) Uani 1 1 d .
O7 O 0.8136(2) 0.68211(18) 0.98465(17) 0.0346(5) Uani 1 1 d .
O8 O 0.8395(2) 0.46726(18) 1.33719(15) 0.0311(5) Uani 1 1 d .
O9 O 0.6911(3) 0.2604(2) 1.28558(18) 0.0441(6) Uani 1 1 d .
O10 O 0.8956(2) 0.31176(17) 1.49818(16) 0.0324(5) Uani 1 1 d .
H103 H 0.8238 0.2723 1.4311 0.049 Uiso 1 1 d R
H104 H 0.9496 0.2757 1.5201 0.049 Uiso 1 1 d R
N1 N 0.7764(2) 0.1240(2) 0.80849(17) 0.0243(5) Uani 1 1 d .
N2 N 0.2383(2) 0.04119(19) 0.56002(17) 0.0241(5) Uani 1 1 d .
N3 N 0.5965(2) 0.5301(2) 0.83243(17) 0.0244(5) Uani 1 1 d .
N4 N 0.8508(3) 0.5235(2) 0.56934(18) 0.0255(5) Uani 1 1 d .
C1 C 0.8164(3) 0.2248(3) 0.8956(2) 0.0290(6) Uani 1 1 d .
C2 C 0.7833(3) 0.0216(3) 0.8469(2) 0.0251(6) Uani 1 1 d .
C3 C 0.8399(3) 0.0633(2) 0.9728(2) 0.0237(6) Uani 1 1 d .
C4 C 0.8732(3) 0.0020(2) 1.0555(2) 0.0239(6) Uani 1 1 d .
H4 H 0.8625 -0.0787 1.0368 0.029 Uiso 1 1 calc R
C5 C 0.9236(3) 0.0663(2) 1.1681(2) 0.0231(5) Uani 1 1 d .
C6 C 0.9359(3) 0.1859(3) 1.1946(2) 0.0285(6) Uani 1 1 d .
H6 H 0.9674 0.2263 1.2699 0.034 Uiso 1 1 calc R
C7 C 0.9020(3) 0.2465(3) 1.1109(2) 0.0293(6) Uani 1 1 d .
H7 H 0.9099 0.3264 1.1286 0.035 Uiso 1 1 calc R
C8 C 0.8562(3) 0.1832(3) 1.0008(2) 0.0255(6) Uani 1 1 d .
C9 C 0.9637(3) 0.0046(2) 1.2619(2) 0.0243(6) Uani 1 1 d .
C10 C 0.7145(3) 0.1229(3) 0.6894(2) 0.0285(6) Uani 1 1 d .
H10A H 0.7247 0.0601 0.6450 0.034 Uiso 1 1 calc R
H10B H 0.7728 0.2037 0.6815 0.034 Uiso 1 1 calc R
C11 C 0.3320(3) 0.1187(3) 0.5231(2) 0.0290(6) Uani 1 1 d .
H11 H 0.2921 0.1548 0.4683 0.035 Uiso 1 1 calc R
C12 C 0.4841(3) 0.1473(3) 0.5622(2) 0.0293(6) Uani 1 1 d .
H12 H 0.5441 0.2018 0.5341 0.035 Uiso 1 1 calc R
C13 C 0.5481(3) 0.0950(2) 0.6435(2) 0.0253(6) Uani 1 1 d .
C14 C 0.4515(3) 0.0142(3) 0.6803(2) 0.0324(7) Uani 1 1 d .
H14 H 0.4884 -0.0243 0.7339 0.039 Uiso 1 1 calc R
C15 C 0.3003(3) -0.0095(3) 0.6378(2) 0.0310(6) Uani 1 1 d .
H15 H 0.2382 -0.0638 0.6648 0.037 Uiso 1 1 calc R
C16 C 0.4905(3) 0.4085(3) 0.8115(2) 0.0246(6) Uani 1 1 d .
C17 C 0.7072(3) 0.5796(3) 0.9466(2) 0.0247(6) Uani 1 1 d .
C18 C 0.6623(3) 0.4801(2) 1.0036(2) 0.0221(5) Uani 1 1 d .
C19 C 0.7274(3) 0.4797(2) 1.1150(2) 0.0233(5) Uani 1 1 d .
H19 H 0.8128 0.5500 1.1691 0.028 Uiso 1 1 calc R
C20 C 0.6623(3) 0.3709(2) 1.1451(2) 0.0249(6) Uani 1 1 d .
C21 C 0.5317(3) 0.2680(3) 1.0631(2) 0.0295(6) Uani 1 1 d .
H21 H 0.4887 0.1963 1.0842 0.035 Uiso 1 1 calc R
C22 C 0.4639(3) 0.2694(3) 0.9507(2) 0.0300(6) Uani 1 1 d .
H22 H 0.3762 0.2005 0.8968 0.036 Uiso 1 1 calc R
C23 C 0.5318(3) 0.3772(2) 0.9222(2) 0.0232(5) Uani 1 1 d .
C24 C 0.7354(3) 0.3643(3) 1.2661(2) 0.0268(6) Uani 1 1 d .
C25 C 0.6013(3) 0.5948(3) 0.7451(2) 0.0292(6) Uani 1 1 d .
H25A H 0.6527 0.6843 0.7802 0.035 Uiso 1 1 calc R
H25B H 0.4977 0.5728 0.6914 0.035 Uiso 1 1 calc R
C26 C 0.7655(3) 0.5832(3) 0.5333(2) 0.0283(6) Uani 1 1 d .
H26 H 0.7629 0.6115 0.4694 0.034 Uiso 1 1 calc R
C27 C 0.6815(3) 0.6050(3) 0.5855(2) 0.0285(6) Uani 1 1 d .
H27 H 0.6245 0.6471 0.5572 0.034 Uiso 1 1 calc R
C28 C 0.6829(3) 0.5632(2) 0.6813(2) 0.0245(6) Uani 1 1 d .
C29 C 0.7658(3) 0.4974(3) 0.7162(2) 0.0281(6) Uani 1 1 d .
H29 H 0.7667 0.4651 0.7779 0.034 Uiso 1 1 calc R
C30 C 0.8473(3) 0.4797(3) 0.6592(2) 0.0288(6) Uani 1 1 d .
H30 H 0.9023 0.4352 0.6842 0.035 Uiso 1 1 calc R
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'
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
O4 Co1 O4 180.000(2) . 2_758
O4 Co1 O5 89.66(7) . 2_758
O4 Co1 O5 90.34(7) 2_758 2_758
O4 Co1 O5 90.34(7) . .
O4 Co1 O5 89.66(7) 2_758 .
O5 Co1 O5 180.000(1) 2_758 .
O4 Co1 N2 89.49(8) . 2_657
O4 Co1 N2 90.51(8) 2_758 2_657
O5 Co1 N2 89.56(7) 2_758 2_657
O5 Co1 N2 90.44(8) . 2_657
O4 Co1 N2 90.51(8) . 1_656
O4 Co1 N2 89.49(8) 2_758 1_656
O5 Co1 N2 90.44(8) 2_758 1_656
O5 Co1 N2 89.56(7) . 1_656
N2 Co1 N2 180.000(1) 2_657 1_656
O8 Co2 O8 180.000(1) 2_768 .
O8 Co2 O10 92.28(8) 2_768 2_768
O8 Co2 O10 87.72(8) . 2_768
O8 Co2 O10 87.72(8) 2_768 .
O8 Co2 O10 92.28(8) . .
O10 Co2 O10 180.000(1) 2_768 .
O8 Co2 N4 89.85(8) 2_768 1_556
O8 Co2 N4 90.15(8) . 1_556
O10 Co2 N4 94.66(8) 2_768 1_556
O10 Co2 N4 85.34(8) . 1_556
O8 Co2 N4 90.15(8) 2_768 2_767
O8 Co2 N4 89.85(8) . 2_767
O10 Co2 N4 85.34(8) 2_768 2_767
O10 Co2 N4 94.66(8) . 2_767
N4 Co2 N4 180.000(2) 1_556 2_767
C9 O4 Co1 128.25(17) . .
C24 O8 Co2 129.07(17) . .
C1 N1 C2 112.8(2) . .
C1 N1 C10 122.0(2) . .
C2 N1 C10 124.7(2) . .
C15 N2 C11 116.2(2) . .
C15 N2 Co1 120.90(18) . 1_454
C11 N2 Co1 122.86(16) . 1_454
C16 N3 C17 111.8(2) . .
C16 N3 C25 124.0(2) . .
C17 N3 C25 124.0(2) . .
C26 N4 C30 116.6(2) . .
C26 N4 Co2 125.54(17) . 1_554
C30 N4 Co2 117.85(18) . 1_554
O1 C1 N1 125.0(2) . .
O1 C1 C8 129.9(3) . .
N1 C1 C8 105.1(2) . .
O2 C2 N1 124.9(2) . .
O2 C2 C3 129.8(2) . .
N1 C2 C3 105.2(2) . .
C8 C3 C4 121.3(2) . .
C8 C3 C2 107.9(2) . .
C4 C3 C2 130.8(2) . .
C3 C4 C5 117.3(2) . .
C6 C5 C4 120.7(2) . .
C6 C5 C9 119.8(2) . .
C4 C5 C9 119.5(2) . .
C7 C6 C5 121.5(2) . .
C8 C7 C6 117.1(3) . .
C7 C8 C3 122.1(2) . .
C7 C8 C1 129.0(3) . .
C3 C8 C1 108.9(2) . .
O3 C9 O4 125.5(2) . .
O3 C9 C5 118.0(2) . .
O4 C9 C5 116.5(2) . .
N1 C10 C13 111.7(2) . .
N2 C11 C12 123.3(2) . .
C11 C12 C13 120.2(3) . .
C14 C13 C12 116.5(2) . .
C14 C13 C10 121.0(2) . .
C12 C13 C10 122.5(2) . .
C13 C14 C15 120.2(3) . .
N2 C15 C14 123.6(3) . .
O6 C16 N3 124.1(2) . .
O6 C16 C23 129.5(3) . .
N3 C16 C23 106.3(2) . .
O7 C17 N3 124.3(2) . .
O7 C17 C18 129.9(2) . .
N3 C17 C18 105.8(2) . .
C19 C18 C23 121.7(2) . .
C19 C18 C17 130.4(2) . .
C23 C18 C17 107.9(2) . .
C18 C19 C20 118.3(2) . .
C21 C20 C19 119.7(2) . .
C21 C20 C24 120.3(2) . .
C19 C20 C24 120.0(2) . .
C22 C21 C20 122.0(3) . .
C23 C22 C21 117.4(3) . .
C22 C23 C18 120.9(2) . .
C22 C23 C16 131.0(2) . .
C18 C23 C16 108.1(2) . .
O9 C24 O8 126.5(2) . .
O9 C24 C20 118.3(2) . .
O8 C24 C20 115.2(2) . .
N3 C25 C28 112.6(2) . .
N4 C26 C27 123.8(2) . .
C26 C27 C28 119.3(2) . .
C29 C28 C27 117.1(2) . .
C29 C28 C25 122.7(2) . .
C27 C28 C25 120.1(2) . .
C30 C29 C28 119.9(2) . .
N4 C30 C29 123.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.0563(17) .
Co1 O4 2.0563(17) 2_758
Co1 O5 2.1569(18) 2_758
Co1 O5 2.1569(18) .
Co1 N2 2.167(2) 2_657
Co1 N2 2.167(2) 1_656
Co2 O8 2.0690(18) 2_768
Co2 O8 2.0690(18) .
Co2 O10 2.099(2) 2_768
Co2 O10 2.099(2) .
Co2 N4 2.165(2) 1_556
Co2 N4 2.165(2) 2_767
O1 C1 1.208(3) .
O2 C2 1.204(3) .
O3 C9 1.241(3) .
O4 C9 1.269(3) .
O6 C16 1.220(3) .
O7 C17 1.201(3) .
O8 C24 1.264(3) .
O9 C24 1.244(3) .
N1 C1 1.392(4) .
N1 C2 1.394(3) .
N1 C10 1.454(3) .
N2 C15 1.336(3) .
N2 C11 1.343(3) .
N2 Co1 2.167(2) 1_454
N3 C16 1.382(3) .
N3 C17 1.408(3) .
N3 C25 1.452(3) .
N4 C26 1.342(3) .
N4 C30 1.343(3) .
N4 Co2 2.165(2) 1_554
C1 C8 1.485(4) .
C2 C3 1.492(4) .
C3 C8 1.380(4) .
C3 C4 1.387(4) .
C4 C5 1.397(4) .
C5 C6 1.392(4) .
C5 C9 1.512(3) .
C6 C7 1.391(4) .
C7 C8 1.376(4) .
C10 C13 1.512(4) .
C11 C12 1.375(4) .
C12 C13 1.387(4) .
C13 C14 1.379(4) .
C14 C15 1.379(4) .
C16 C23 1.488(4) .
C17 C18 1.488(4) .
C18 C19 1.372(4) .
C18 C23 1.391(4) .
C19 C20 1.396(4) .
C20 C21 1.394(4) .
C20 C24 1.517(4) .
C21 C22 1.390(4) .
C22 C23 1.383(4) .
C25 C28 1.511(4) .
C26 C27 1.376(4) .
C27 C28 1.395(4) .
C28 C29 1.382(4) .
C29 C30 1.381(4) .
