#------------------------------------------------------------------------------
#$Date: 2017-07-05 14:53:58 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/82/2008228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008228
loop_
_publ_author_name
'Fu, You-Jun'
'Gao, Zhang-Shou'
'Yang, Hao'
'Dai, Wenning'
'Wang, Defen'
'Hu, Hongwen'
'Tang, Wenxia'
'Zhang, Zeying'
'Mak, Thomas C.W.'
_publ_section_title
;
 A monohelical cobalt(II) complex of a quinquepyridine ligand
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              349
_journal_page_last               351
_journal_paper_doi               10.1107/S0108270198013651
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co (C27 H21 N5) (N O3)2]'
_chemical_formula_moiety         'C27 H21 Co N7 O6'
_chemical_formula_sum            'C27 H21 Co N7 O6'
_chemical_formula_weight         598.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source
'International Tables for X-Ray Crystallography Vol. IV (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 110.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.380(3)
_cell_length_b                   11.600(2)
_cell_length_c                   13.418(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     2526.9(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2997
_diffrn_reflns_theta_max         25.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type
'empirical via \y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    'H atoms riding with fixed U~iso~'
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2904
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(|Fₒ|)+0.0004|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2995
_reflns_number_total             2904
_reflns_observed_criterion       |F~o~|>=4\s(|F~o~|)
_cod_data_source_file            cf1249.cif
_cod_data_source_block           a
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(|F~o~|)+0.0004|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(|F~o~|)+0.0004|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2527.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008228
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co1 0.5 0.231000(10) 0.25 0.0364(3)
N1 0.4065(2) 0.3804(3) 0.1782(3) 0.0410(10)
N2 0.4156(2) 0.1769(3) 0.0991(3) 0.0400(10)
N3 0.5 0.0461(4) 0.25 0.0430(10)
C1 0.4347(3) 0.4906(4) 0.3438(4) 0.058(2)
C2 0.3952(3) 0.4784(4) 0.2255(4) 0.047(2)
C3 0.3461(3) 0.5683(4) 0.1661(5) 0.058(2)
C4 0.3078(3) 0.5561(4) 0.0582(5) 0.064(2)
C5 0.3153(3) 0.4540(4) 0.0099(7) 0.051(2)
C6 0.3650(3) 0.3680(4) 0.0723(3) 0.041(2)
C7 0.3722(3) 0.2544(4) 0.0269(3) 0.040(2)
C8 0.3357(3) 0.2248(5) -0.0813(4) 0.052(2)
C9 0.3440(3) 0.1147(5) -0.1117(4) 0.061(2)
C10 0.3853(3) 0.0338(4) -0.0364(4) 0.057(2)
C11 0.4190(3) 0.0672(4) 0.0684(4) 0.044(2)
C12 0.4616(3) -0.0108(4) 0.1591(4) 0.046(2)
C13 0.4610(3) -0.1304(4) 0.1560(5) 0.063(2)
C14 0.5 -0.1893(6) 0.25 0.076(4)
N4 0.6548(3) 0.2077(4) 0.1865(3) 0.052(2)
O1 0.5772(2) 0.2202(3) 0.1460(3) 0.0530(10)
O2 0.6996(3) 0.2646(4) 0.1542(4) 0.091(2)
O3 0.6839(2) 0.1334(3) 0.2573(3) 0.069(2)
H1A 0.4643 0.4209 0.3717 0.080
H1B 0.4727 0.5539 0.3573 0.080
H1C 0.3956 0.5051 0.3780 0.080
H3A 0.3410 0.6381 0.2016 0.080
H4A 0.2747 0.6198 0.0209 0.080
H5A 0.2887 0.4480 -0.0661 0.080
H8A 0.3031 0.2801 -0.1321 0.080
H9A 0.3302 0.0956 -0.1857 0.080
H10A 0.3831 -0.0467 -0.0539 0.080
H13A 0.4309 -0.1694 0.0906 0.080
H14A 0.5 -0.2718 0.25 0.080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N2 . 71.60(10) yes
N1 Co1 N3 . 137.90(10) yes
N2 Co1 N3 . 72.80(10) yes
N1 Co1 O1 . 105.40(10) yes
N2 Co1 O1 . 75.90(10) yes
N3 Co1 O1 . 86.80(10) yes
N1 Co1 N1 2_655 84.2(2) yes
N2 Co1 N1 2_655 138.90(10) yes
O1 Co1 N1 2_655 79.40(10) yes
N4 Co1 N2 2_655 145.7(2) yes
O1 Co1 N2 2_655 102.20(10) yes
O1 Co1 O1 2_655 173.7(2) yes
Co1 N1 C2 . 128.9(3) no
Co1 N1 C6 . 112.7(3) no
C2 N1 C6 . 118.1(4) no
Co1 N2 C7 . 120.6(3) no
Co1 N2 C11 . 118.7(3) no
C7 N2 C11 . 119.2(3) no
Co1 N3 C12 . 119.6(3) no
C12 N3 C12 2_655 120.8(5) no
N1 C2 C1 . 119.4(4) no
N1 C2 C3 . 121.4(4) no
C1 C2 C3 . 119.3(5) no
C2 C3 C4 . 119.5(5) no
C3 C4 C5 . 119.7(5) no
C4 C5 C6 . 118.5(4) no
N1 C6 C5 . 122.8(4) no
N1 C6 C7 . 115.9(4) no
C5 C6 C7 . 121.3(4) no
N2 C7 C6 . 114.2(4) no
N2 C7 C8 . 120.9(4) no
C6 C7 C8 . 124.8(4) no
C7 C8 C9 . 118.8(4) no
C8 C9 C10 . 120.1(5) no
C9 C10 C11 . 118.6(5) no
N2 C11 C10 . 122.1(4) no
N2 C11 C12 . 112.9(4) no
C10 C11 C12 . 125.0(4) no
N3 C12 C11 . 112.8(4) no
N3 C12 C13 . 121.2(4) no
C11 C12 C13 . 126.0(4) no
C12 C13 C14 . 118.1(5) no
C13 C14 C13 2_655 120.7(7) no
O1 N4 O2 . 120.3(4) no
O1 N4 O3 . 119.0(5) no
O2 N4 O3 . 120.7(4) no
Co1 O1 N4 . 121.1(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . . 2.336(3) yes
Co1 N2 . . 2.127(3) yes
Co1 N3 . . 2.144(5) yes
Co1 O1 . . 2.259(4) yes
N1 C2 . . 1.350(6) no
N1 C6 . . 1.352(5) no
N2 C7 . . 1.339(5) no
N2 C11 . . 1.346(6) no
N3 C12 . . 1.337(5) no
C1 C2 . . 1.495(7) no
C2 C3 . . 1.401(6) no
C3 C4 . . 1.367(8) no
C4 C5 . . 1.378(8) no
C5 C6 . . 1.388(6) no
C6 C7 . . 1.476(6) no
C7 C8 . . 1.404(6) no
C8 C9 . . 1.364(8) no
C9 C10 . . 1.377(7) no
C10 C11 . . 1.373(7) no
C11 C12 . . 1.485(6) no
C12 C13 . . 1.388(7) no
C13 C14 . . 1.380(7) no
N4 O1 . . 1.269(5) no
N4 O2 . . 1.212(7) no
N4 O3 . . 1.249(6) no
