#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000316.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_4000316
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020902u
_journal_year                    2003
_chemical_formula_sum            'C26 H28 Co N2 O2'
_chemical_formula_weight         459.43
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.211(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.293(3)
_cell_length_b                   12.398(3)
_cell_length_c                   14.148(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2367.4(9)
_diffrn_ambient_temperature      168(2)
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7346
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             964
_exptl_crystal_size_max          .120
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          .170
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0324
_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)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                1415
_reflns_number_total             1710
_reflns_threshold_expression     >2sigma(I)
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4000316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co1 Co 0.5000 0.43157(4) 0.2500 0.03192(18) Uani 1 2 d S . .
O1 O 0.59635(11) 0.49872(13) 0.20497(11) 0.0358(4) Uani 1 1 d . . .
N1 N 0.43723(13) 0.32807(15) 0.13271(13) 0.0313(5) Uani 1 1 d . . .
C1 C 0.68993(18) 0.52123(18) 0.25979(17) 0.0316(6) Uani 1 1 d . . .
C2 C 0.76724(19) 0.4774(2) 0.23080(19) 0.0385(6) Uani 1 1 d . . .
C3 C 0.86431(19) 0.5020(2) 0.2870(2) 0.0509(8) Uani 1 1 d . . .
H3 H 0.9167 0.4728 0.2676 0.061 Uiso 1 1 calc R . .
C4 C 0.8869(2) 0.5678(2) 0.3702(2) 0.0538(8) Uani 1 1 d . . .
H4 H 0.9539 0.5830 0.4081 0.065 Uiso 1 1 calc R . .
C5 C 0.8110(2) 0.6107(2) 0.3971(2) 0.0489(7) Uani 1 1 d . . .
H5 H 0.8263 0.6560 0.4543 0.059 Uiso 1 1 calc R . .
C6 C 0.71253(19) 0.58997(19) 0.34335(17) 0.0370(6) Uani 1 1 d . . .
C7 C 0.7418(2) 0.4067(2) 0.1409(2) 0.0591(8) Uani 1 1 d . . .
H7A H 0.8026 0.3859 0.1279 0.089 Uiso 1 1 calc R . .
H7B H 0.6982 0.4458 0.0829 0.089 Uiso 1 1 calc R . .
H7C H 0.7080 0.3419 0.1526 0.089 Uiso 1 1 calc R . .
C8 C 0.6302(2) 0.6406(2) 0.3711(2) 0.0535(8) Uani 1 1 d . . .
H8A H 0.6579 0.6897 0.4277 0.080 Uiso 1 1 calc R . .
H8B H 0.5916 0.5843 0.3900 0.080 Uiso 1 1 calc R . .
H8C H 0.5870 0.6811 0.3138 0.080 Uiso 1 1 calc R . .
C9 C 0.38940(16) 0.23758(18) 0.14206(18) 0.0329(6) Uani 1 1 d . . .
H9 H 0.3829 0.2218 0.2053 0.039 Uiso 1 1 calc R . .
C10 C 0.34963(17) 0.1671(2) 0.06480(19) 0.0386(6) Uani 1 1 d . . .
H10 H 0.3174 0.1033 0.0750 0.046 Uiso 1 1 calc R . .
C11 C 0.35687(18) 0.1896(2) -0.02787(19) 0.0419(7) Uani 1 1 d . . .
H11 H 0.3293 0.1422 -0.0827 0.050 Uiso 1 1 calc R . .
C12 C 0.40500(18) 0.2827(2) -0.03923(18) 0.0438(7) Uani 1 1 d . . .
H12 H 0.4108 0.3008 -0.1023 0.053 Uiso 1 1 calc R . .
C13 C 0.44442(18) 0.3485(2) 0.04225(18) 0.0388(6) Uani 1 1 d . . .
H13 H 0.4785 0.4118 0.0341 0.047 Uiso 1 1 calc R . .
