#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/29/4502954.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_4502954
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Li, Yi-Zhi'
'Zheng, He-Gen'
_publ_section_title
;
 Effect of Carboxylate Coligands with Different Rigidity on Supramolecular
 Architectures Based on One Rigid Didentate Linear Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              403
_journal_paper_doi               10.1021/cg2012638
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C25 H18 Co N2 O7'
_chemical_formula_sum            'C25 H18 Co N2 O7'
_chemical_formula_weight         517.34
_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                 108.723(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6560(10)
_cell_length_b                   15.5098(14)
_cell_length_c                   12.8107(11)
_cell_measurement_reflns_used    6490
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.569
_cell_measurement_theta_min      2.266
_cell_volume                     2193.4(3)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11253
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.8249
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0498
_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)+(0.0636P)²+1.7523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3754
_reflns_number_total             4292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2012638_si_002.cif
_cod_data_source_block           6
_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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      ' P21/c '
_cod_database_code               4502954
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
C1 C 0.3761(3) 0.4984(3) 0.5971(4) 0.0813(17) Uani 1 1 d .
H1 H 0.3489 0.5407 0.5434 0.098 Uiso 1 1 calc R
C2 C 0.4982(3) 0.4934(3) 0.6523(4) 0.0853(18) Uani 1 1 d .
H2 H 0.5506 0.5318 0.6348 0.102 Uiso 1 1 calc R
C3 C 0.5436(2) 0.4334(2) 0.7319(2) 0.0321(6) Uani 1 1 d .
C4 C 0.3379(3) 0.3900(2) 0.6958(3) 0.0468(8) Uani 1 1 d .
H4 H 0.2832 0.3538 0.7134 0.056 Uiso 1 1 calc R
C5 C 0.6760(2) 0.42539(19) 0.7883(2) 0.0308(6) Uani 1 1 d .
C6 C 0.7549(3) 0.4867(2) 0.7728(3) 0.0393(7) Uani 1 1 d .
H6 H 0.7240 0.5347 0.7294 0.047 Uiso 1 1 calc R
C7 C 0.8783(3) 0.4782(2) 0.8202(3) 0.0378(7) Uani 1 1 d .
H7 H 0.9290 0.5202 0.8073 0.045 Uiso 1 1 calc R
C8 C 0.9286(2) 0.40850(18) 0.8867(2) 0.0282(6) Uani 1 1 d .
C9 C 0.8493(3) 0.3471(2) 0.9030(3) 0.0409(7) Uani 1 1 d .
H9 H 0.8802 0.2993 0.9468 0.049 Uiso 1 1 calc R
C10 C 0.7255(3) 0.3556(2) 0.8558(3) 0.0406(7) Uani 1 1 d .
H10 H 0.6745 0.3141 0.8693 0.049 Uiso 1 1 calc R
C11 C 1.0620(2) 0.39921(18) 0.9346(2) 0.0301(6) Uani 1 1 d .
C12 C 1.1400(3) 0.4497(3) 0.9004(4) 0.0611(11) Uani 1 1 d .
H12 H 1.1093 0.4888 0.8431 0.073 Uiso 1 1 calc R
C13 C 1.2631(3) 0.4428(3) 0.9501(4) 0.0625(11) Uani 1 1 d .
H13 H 1.3137 0.4787 0.9265 0.075 Uiso 1 1 calc R
C14 C 1.2390(3) 0.3366(3) 1.0603(3) 0.0586(10) Uani 1 1 d .
H14 H 1.2730 0.2961 1.1150 0.070 Uiso 1 1 calc R
C15 C 1.1146(3) 0.3399(2) 1.0158(3) 0.0488(8) Uani 1 1 d .
H15 H 1.0666 0.3024 1.0405 0.059 Uiso 1 1 calc R
C16 C -0.0158(2) 0.38329(16) 0.3445(2) 0.0253(5) Uani 1 1 d .
C17 C -0.0903(2) 0.32652(16) 0.2537(2) 0.0234(5) Uani 1 1 d .
C18 C -0.2138(2) 0.34289(17) 0.2103(2) 0.0271(5) Uani 1 1 d .
H18 H -0.2468 0.3906 0.2341 0.033 Uiso 1 1 calc R
C19 C -0.2880(2) 0.28836(17) 0.1315(2) 0.0276(5) Uani 1 1 d .
C20 C -0.2384(2) 0.21617(17) 0.0991(2) 0.0277(5) Uani 1 1 d .
H20 H -0.2885 0.1775 0.0496 0.033 Uiso 1 1 calc R
C21 C -0.1145(2) 0.20100(16) 0.1398(2) 0.0238(5) Uani 1 1 d .
C22 C -0.0401(2) 0.25647(16) 0.2171(2) 0.0234(5) Uani 1 1 d .
H22 H 0.0430 0.2468 0.2441 0.028 Uiso 1 1 calc R
C23 C -0.4209(2) 0.3049(2) 0.0806(3) 0.0367(7) Uani 1 1 d .
C24 C -0.0654(2) 0.12373(16) 0.0979(2) 0.0237(5) Uani 1 1 d .
C25 C 0.4591(3) 0.3818(2) 0.7546(3) 0.0503(9) Uani 1 1 d .
H25 H 0.4839 0.3408 0.8103 0.060 Uiso 1 1 calc R
Co1 Co 0.11645(3) 0.45609(2) 0.51834(3) 0.02258(14) Uani 1 1 d .
H6A H -0.544(5) 0.375(4) 0.080(5) 0.11(2) Uiso 1 1 d .
N1 N 0.2953(2) 0.44676(15) 0.6156(2) 0.0304(5) Uani 1 1 d .
N2 N 1.3122(2) 0.38781(19) 1.0293(2) 0.0438(6) Uani 1 1 d .
O1 O 0.09502(16) 0.36747(12) 0.39140(16) 0.0312(4) Uani 1 1 d .
O2 O -0.06677(18) 0.44495(12) 0.37484(16) 0.0319(4) Uani 1 1 d .
O3 O 0.04405(15) 0.12640(12) 0.10218(15) 0.0272(4) Uani 1 1 d .
O4 O -0.13856(16) 0.06385(12) 0.05900(16) 0.0291(4) Uani 1 1 d .
O5 O -0.4832(2) 0.25692(19) 0.0115(3) 0.0696(9) Uani 1 1 d .
O6 O -0.4592(2) 0.37308(18) 0.1150(2) 0.0611(8) Uani 1 1 d .
O1W O 0.3052(3) 0.2991(3) 0.3426(2) 0.0858(11) Uani 1 1 d .
H1A H 0.2317 0.3025 0.3018 0.129 Uiso 1 1 d R
H1B H 0.3290 0.2471 0.3449 0.129 Uiso 1 1 d 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
N1 C1 C2 123.9(3) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 121.0(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C25 115.2(3) . .
C2 C3 C5 121.1(3) . .
C25 C3 C5 123.6(3) . .
N1 C4 C25 123.4(3) . .
N1 C4 H4 118.3 . .
C25 C4 H4 118.3 . .
C6 C5 C10 117.6(3) . .
C6 C5 C3 120.6(3) . .
C10 C5 C3 121.8(3) . .
C7 C6 C5 121.3(3) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 121.5(3) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C9 117.2(2) . .
C7 C8 C11 120.7(2) . .
C9 C8 C11 122.1(2) . .
C10 C9 C8 121.4(3) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C5 121.0(3) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
C12 C11 C15 116.3(3) . .
C12 C11 C8 121.7(3) . .
C15 C11 C8 122.0(3) . .
C11 C12 C13 120.5(3) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
N2 C13 C12 122.8(3) . .
N2 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
N2 C14 C15 123.4(3) . .
N2 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C11 C15 C14 119.4(3) . .
C11 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
O2 C16 O1 121.1(2) . .
O2 C16 C17 118.4(2) . .
O1 C16 C17 120.5(2) . .
C22 C17 C18 120.2(2) . .
C22 C17 C16 121.4(2) . .
C18 C17 C16 118.2(2) . .
C19 C18 C17 120.3(2) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 119.3(2) . .
C20 C19 C23 118.8(2) . .
C18 C19 C23 122.0(2) . .
C19 C20 C21 120.5(2) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C22 C21 C20 120.0(2) . .
C22 C21 C24 121.9(2) . .
C20 C21 C24 118.1(2) . .
C17 C22 C21 119.5(2) . .
C17 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
O5 C23 O6 124.6(3) . .
O5 C23 C19 120.7(3) . .
O6 C23 C19 114.7(3) . .
O4 C24 O3 126.3(2) . .
O4 C24 C21 116.5(2) . .
O3 C24 C21 117.1(2) . .
C3 C25 C4 120.7(3) . .
C3 C25 H25 119.6 . .
C4 C25 H25 119.6 . .
O4 Co1 O3 159.04(8) 2 4_566
O4 Co1 N1 95.28(8) 2 .
O3 Co1 N1 98.51(8) 4_566 .
O4 Co1 O1 99.60(8) 2 .
O3 Co1 O1 91.80(8) 4_566 .
N1 Co1 O1 105.68(8) . .
O4 Co1 O2 80.25(8) 2 3_566
O3 Co1 O2 82.87(8) 4_566 3_566
N1 Co1 O2 95.05(8) . 3_566
O1 Co1 O2 159.17(7) . 3_566
O4 Co1 O2 84.41(7) 2 .
O3 Co1 O2 86.51(7) 4_566 .
N1 Co1 O2 164.27(8) . .
O1 Co1 O2 59.07(7) . .
O2 Co1 O2 100.38(6) 3_566 .
O4 Co1 Co1 78.04(5) 2 3_566
O3 Co1 Co1 81.75(5) 4_566 3_566
N1 Co1 Co1 146.35(7) . 3_566
O1 Co1 Co1 107.95(5) . 3_566
O2 Co1 Co1 51.42(5) 3_566 3_566
O2 Co1 Co1 48.96(5) . 3_566
C1 N1 C4 115.7(3) . .
C1 N1 Co1 119.5(2) . .
C4 N1 Co1 124.82(19) . .
C13 N2 C14 117.6(3) . .
C16 O1 Co1 95.24(15) . .
C16 O2 Co1 161.72(19) . 3_566
C16 O2 Co1 84.00(16) . .
Co1 O2 Co1 79.62(6) 3_566 .
C24 O3 Co1 123.08(16) . 4_565
C24 O4 Co1 129.62(16) . 2_545
C23 O6 H6A 107(4) . .
H1A O1W H1B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.314(4) .
C1 C2 1.373(5) .
C1 H1 0.9300 .
C2 C3 1.357(5) .
C2 H2 0.9300 .
C3 C25 1.371(4) .
C3 C5 1.484(4) .
C4 N1 1.323(4) .
C4 C25 1.377(4) .
C4 H4 0.9300 .
C5 C6 1.381(4) .
C5 C10 1.389(4) .
C6 C7 1.377(4) .
C6 H6 0.9300 .
C7 C8 1.384(4) .
C7 H7 0.9300 .
C8 C9 1.389(4) .
C8 C11 1.484(4) .
C9 C10 1.380(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.374(4) .
C11 C15 1.377(4) .
C12 C13 1.374(5) .
C12 H12 0.9300 .
C13 N2 1.308(5) .
C13 H13 0.9300 .
C14 N2 1.317(5) .
C14 C15 1.378(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O2 1.252(3) .
C16 O1 1.261(3) .
C16 C17 1.495(3) .
C17 C22 1.386(4) .
C17 C18 1.389(4) .
C18 C19 1.386(4) .
C18 H18 0.9300 .
C19 C20 1.383(4) .
C19 C23 1.497(4) .
C20 C21 1.390(4) .
C20 H20 0.9300 .
C21 C22 1.386(3) .
C21 C24 1.500(3) .
C22 H22 0.9300 .
C23 O5 1.205(4) .
C23 O6 1.280(4) .
C24 O4 1.251(3) .
C24 O3 1.260(3) .
C25 H25 0.9300 .
Co1 O4 2.0013(18) 2
Co1 O3 2.0210(17) 4_566
Co1 N1 2.061(2) .
Co1 O1 2.0822(19) .
Co1 O2 2.2523(19) 3_566
Co1 O2 2.334(2) .
Co1 Co1 2.9372(7) 3_566
O2 Co1 2.2523(19) 3_566
O3 Co1 2.0210(17) 4_565
O4 Co1 2.0014(18) 2_545
O6 H6A 0.94(6) .
O1W H1A 0.8500 .
O1W H1B 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A N2 0.94(6) 1.61(6) 2.546(3) 174(6) 1_354
