#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:47:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179596 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506044.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_4506044
loop_
_publ_author_name
'Singh, Devendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Metal(II) Complexes Derived from Conformation Flexible Cyclic Imide
 Tethered Carboxylic Acids: Syntheses, Supramolecular Structures, and
 Molecular Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2109
_journal_paper_doi               10.1021/cg300113f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C55 H40 Co N5 O10'
_chemical_formula_weight         989.85
_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                 104.218(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.0706(19)
_cell_length_b                   5.3626(5)
_cell_length_c                   25.392(3)
_cell_measurement_reflns_used    1374
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.930
_cell_measurement_theta_min      0.893
_cell_volume                     2517.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13034
_diffrn_reflns_theta_full        17.16
_diffrn_reflns_theta_max         17.16
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         1515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0402
_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)+(0.0708P)²+2.6588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                1262
_reflns_number_total             1515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300113f_si_006.cif
_cod_data_source_block           dev
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2517.3(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4506044
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
_atom_site_refinement_flags
Co1 Co 0.5000 1.0000 1.0000 0.0506(6) Uani 1 2 d S
C3 C 0.6710(3) 0.6972(12) 0.8862(3) 0.0621(19) Uani 1 1 d .
H3A H 0.6201 0.6988 0.8675 0.075 Uiso 1 1 calc R
H3B H 0.6905 0.8622 0.8832 0.075 Uiso 1 1 calc R
C20 C 0.7593(4) 0.6140(12) 0.9751(2) 0.0580(19) Uani 1 1 d .
H20A H 0.7821 0.7755 0.9749 0.070 Uiso 1 1 calc R
H20B H 0.7642 0.5657 1.0127 0.070 Uiso 1 1 calc R
C4 C 0.7105(4) 0.5079(12) 0.8592(2) 0.063(2) Uani 1 1 d .
H4A H 0.6876 0.3462 0.8590 0.075 Uiso 1 1 calc R
H4B H 0.7062 0.5570 0.8218 0.075 Uiso 1 1 calc R
C5 C 0.7898(3) 0.4851(11) 0.8878(3) 0.0493(18) Uani 1 1 d .
H5 H 0.8123 0.6483 0.8860 0.059 Uiso 1 1 calc R
C6 C 0.8315(4) 0.2953(12) 0.8631(3) 0.067(2) Uani 1 1 d .
H6A H 0.8809 0.2874 0.8850 0.080 Uiso 1 1 calc R
H6B H 0.8099 0.1321 0.8640 0.080 Uiso 1 1 calc R
C2 C 0.6789(4) 0.6346(12) 0.9465(3) 0.0533(19) Uani 1 1 d .
H2 H 0.6567 0.4712 0.9484 0.064 Uiso 1 1 calc R
C19 C 0.7972(3) 0.4240(12) 0.9476(3) 0.063(2) Uani 1 1 d .
H19A H 0.7768 0.2603 0.9505 0.076 Uiso 1 1 calc R
H19B H 0.8481 0.4186 0.9662 0.076 Uiso 1 1 calc R
C16 C 0.8811(6) 0.604(2) 0.7441(6) 0.065(2) Uani 1 1 d .
O4 O 0.7493(3) 0.0533(13) 0.7749(3) 0.116(2) Uani 1 1 d .
C15 C 0.9240(6) 0.792(2) 0.7349(5) 0.091(3) Uani 1 1 d .
H15 H 0.9517 0.8793 0.7643 0.110 Uiso 1 1 calc R
C12 C 0.8416(7) 0.546(3) 0.6460(6) 0.104(4) Uani 1 1 d .
C7 C 0.7891(5) 0.2201(19) 0.7653(6) 0.078(3) Uani 1 1 d .
C13 C 0.8881(10) 0.740(3) 0.6403(7) 0.125(5) Uani 1 1 d .
H13 H 0.8910 0.7877 0.6057 0.150 Uiso 1 1 calc R
C17 C 0.8386(7) 0.479(3) 0.7006(7) 0.071(3) Uani 1 1 d .
C9 C 0.7488(5) 0.156(2) 0.6668(7) 0.118(3) Uani 1 1 d .
H9 H 0.7187 0.0294 0.6731 0.142 Uiso 1 1 calc R
C11 C 0.7975(9) 0.407(4) 0.6050(7) 0.146(6) Uani 1 1 d .
H11 H 0.7993 0.4425 0.5695 0.175 Uiso 1 1 calc R
C8 C 0.7923(6) 0.288(3) 0.7091(5) 0.079(3) Uani 1 1 d .
C10 C 0.7518(7) 0.223(4) 0.6125(6) 0.155(6) Uani 1 1 d .
H10 H 0.7228 0.1413 0.5828 0.185 Uiso 1 1 calc R
N1 N 0.8324(5) 0.3546(18) 0.8066(3) 0.0584(16) Uani 1 1 d .
O5 O 0.5741(2) 1.2917(9) 1.01818(19) 0.0571(13) Uani 1 1 d .
H5A H 0.6128 1.2471 1.0127 0.086 Uiso 1 1 calc R
O2 O 0.5784(3) 0.7660(7) 0.98122(16) 0.0553(13) Uani 1 1 d .
N2 N 0.5326(4) 0.8915(15) 1.0873(2) 0.0581(17) Uani 1 1 d .
C18 C 0.8801(5) 0.543(2) 0.8001(5) 0.060(2) Uani 1 1 d .
C14 C 0.9279(6) 0.857(2) 0.6829(9) 0.126(5) Uani 1 1 d .
H14 H 0.9588 0.9846 0.6780 0.151 Uiso 1 1 calc R
O3 O 0.9177(3) 0.6445(12) 0.8385(3) 0.094(2) Uani 1 1 d .
O1 O 0.6688(2) 1.0311(10) 0.98468(19) 0.0739(15) Uani 1 1 d .
C1 C 0.6393(5) 0.8228(15) 0.9727(3) 0.0540(19) Uani 1 1 d .
C22 C 0.5069(14) 0.783(5) 1.1731(10) 0.093(7) Uani 0.50 1 d P
C23 C 0.5779(8) 0.782(3) 1.1990(4) 0.114(4) Uani 1 1 d .
C25' C 0.5568(10) 1.079(3) 1.1270(9) 0.088(5) Uani 0.50 1 d P
C21' C 0.5268(12) 0.669(4) 1.1062(9) 0.076(5) Uani 0.50 1 d P
C24' C 0.5773(13) 1.033(6) 1.1837(8) 0.126(8) Uani 0.50 1 d P
N3 N 0.0012(14) 0.967(8) 0.9526(9) 0.079(9) Uani 0.50 1 d P
C26 C 0.0398(8) 1.154(3) 0.9780(8) 0.170(6) Uani 1 1 d .
C27 C -0.0318(8) 0.806(3) 0.9712(8) 0.157(7) Uani 1 1 d .
H5B H 0.573(3) 1.453(14) 1.004(3) 0.10(3) Uiso 1 1 d .
C25 C 0.6018(12) 0.896(3) 1.1098(9) 0.074(4) Uani 0.50 1 d P
C22' C 0.5438(16) 0.609(4) 1.1608(12) 0.099(6) Uani 0.50 1 d P
C24 C 0.6277(9) 0.852(3) 1.1667(11) 0.092(5) Uani 0.50 1 d P
C21 C 0.4836(10) 0.824(4) 1.1149(9) 0.079(6) Uani 0.50 1 d P
C28 C 0.020(3) 0.938(12) 0.940(2) 0.17(3) Uani 0.50 1 d P
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
O5 Co1 O5 180.000(1) . 3_677
O5 Co1 O2 90.98(17) . .
O5 Co1 O2 89.02(16) 3_677 .
O5 Co1 O2 89.02(16) . 3_677
O5 Co1 O2 90.98(17) 3_677 3_677
O2 Co1 O2 180.0(2) . 3_677
O5 Co1 N2 88.1(3) . .
O5 Co1 N2 91.9(3) 3_677 .
O2 Co1 N2 91.7(2) . .
O2 Co1 N2 88.3(2) 3_677 .
O5 Co1 N2 91.9(3) . 3_677
O5 Co1 N2 88.1(3) 3_677 3_677
O2 Co1 N2 88.3(2) . 3_677
O2 Co1 N2 91.7(2) 3_677 3_677
N2 Co1 N2 180.00(12) . 3_677
C4 C3 C2 111.3(5) . .
C19 C20 C2 111.4(5) . .
C5 C4 C3 112.7(5) . .
C4 C5 C6 114.8(5) . .
C4 C5 C19 109.3(5) . .
C6 C5 C19 109.7(5) . .
N1 C6 C5 112.9(5) . .
C1 C2 C20 112.9(6) . .
C1 C2 C3 110.9(5) . .
C20 C2 C3 109.4(5) . .
C20 C19 C5 112.2(5) . .
C15 C16 C17 119.1(12) . .
C15 C16 C18 119.1(14) . .
C17 C16 C18 121.8(11) . .
C16 C15 C14 122.0(10) . .
C11 C12 C13 127.3(18) . .
C11 C12 C17 115.2(17) . .
C13 C12 C17 117.5(12) . .
O4 C7 N1 121.0(12) . .
O4 C7 C8 122.6(14) . .
N1 C7 C8 116.4(9) . .
C14 C13 C12 121.4(13) . .
C16 C17 C8 120.1(12) . .
C16 C17 C12 119.5(14) . .
C8 C17 C12 120.3(17) . .
C8 C9 C10 117.4(11) . .
C10 C11 C12 125.2(16) . .
C9 C8 C17 122.3(14) . .
C9 C8 C7 117.5(17) . .
C17 C8 C7 120.2(10) . .
C11 C10 C9 119.5(14) . .
C7 N1 C18 125.4(7) . .
C7 N1 C6 118.8(9) . .
C18 N1 C6 115.8(9) . .
C1 O2 Co1 129.0(4) . .
C21' N2 C25 91.5(13) . .
C21' N2 C21 55.1(8) . .
C25 N2 C21 122.3(13) . .
C21' N2 C25' 115.5(11) . .
C25 N2 C25' 63.7(9) . .
C21 N2 C25' 88.2(12) . .
C21' N2 Co1 125.3(10) . .
C25 N2 Co1 115.8(10) . .
C21 N2 Co1 121.9(10) . .
C25' N2 Co1 119.0(9) . .
O3 C18 N1 120.8(10) . .
O3 C18 C16 123.1(12) . .
N1 C18 C16 116.1(9) . .
C13 C14 C15 120.4(13) . .
O1 C1 O2 123.2(6) . .
O1 C1 C2 117.3(7) . .
O2 C1 C2 119.5(7) . .
C23 C22 C21 121.0(14) . .
C22 C23 C22' 54.5(10) . .
C22 C23 C24' 85.5(18) . .
C22' C23 C24' 118.5(15) . .
C22 C23 C24 116.1(14) . .
C22' C23 C24 92.1(18) . .
C24' C23 C24 63.6(12) . .
C24' C25' N2 123.9(15) . .
N2 C21' C22' 124.2(15) . .
C23 C24' C25' 115.6(16) . .
C27 N3 C26 128.7(19) . .
N3 C26 C27 114.2(17) . 3_577
C27 C26 C28 132(2) 3_577 .
N3 C27 C26 116.1(18) . 3_577
C26 C27 C28 130(2) 3_577 .
N2 C25 C24 120.1(14) . .
C23 C22' C21' 120.2(15) . .
C25 C24 C23 120.3(14) . .
N2 C21 C22 119.5(15) . .
C26 C28 C27 96(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.082(4) .
Co1 O5 2.082(4) 3_677
Co1 O2 2.095(4) .
Co1 O2 2.095(4) 3_677
Co1 N2 2.228(6) .
Co1 N2 2.228(6) 3_677
C3 C4 1.523(8) .
C3 C2 1.538(8) .
C20 C19 1.516(8) .
C20 C2 1.530(8) .
C4 C5 1.513(8) .
C5 C6 1.518(8) .
C5 C19 1.526(7) .
C6 N1 1.473(8) .
C2 C1 1.511(8) .
C16 C15 1.353(11) .
C16 C17 1.374(11) .
C16 C18 1.463(11) .
O4 C7 1.235(9) .
C15 C14 1.387(13) .
C12 C11 1.385(18) .
C12 C13 1.397(14) .
C12 C17 1.448(13) .
C7 N1 1.369(10) .
C7 C8 1.490(12) .
C17 C8 1.401(11) .
C9 C8 1.380(12) .
C9 C10 1.439(14) .
C11 C10 1.360(16) .
N1 C18 1.397(9) .
O2 C1 1.269(8) .
N2 C21' 1.30(2) .
N2 C25 1.30(2) .
N2 C21 1.349(19) .
N2 C25' 1.418(19) .
C18 O3 1.190(8) .
O1 C1 1.254(8) .
C22 C23 1.35(2) .
C22 C21 1.45(2) .
C23 C22' 1.38(2) .
C23 C24' 1.40(3) .
C23 C24 1.45(2) .
C25' C24' 1.42(2) .
C21' C22' 1.38(2) .
N3 C27 1.23(4) .
N3 C26 1.31(4) .
C26 C28 1.50(5) .
C27 C26 1.354(16) 3_577
C27 C28 1.59(5) .
C25 C24 1.43(2) .
