#------------------------------------------------------------------------------
#$Date: 2016-09-24 03:59:25 +0300 (Sat, 24 Sep 2016) $
#$Revision: 186750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/18/2241853.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_2241853
loop_
_publ_author_name
'Zhou, Yanling'
'Liu, Xianrong'
'Wang, Qijun'
'Wang, Lisheng'
'Song, Baoling'
_publ_section_title
;
 Crystal structure, solvothermal synthesis, thermogravimetric studies and
 DFT calculations of a five-coordinate cobalt(II) compound based on the
 N,N-bis(2-hydroxyethyl)glycine anion
;
_journal_coeditor_code           LH5821
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1463
_journal_page_last               1467
_journal_paper_doi               10.1107/S2056989016014596
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (C6 H12 N O4) Cl]'
_chemical_formula_moiety         'C6 H12 Cl Co N O4'
_chemical_formula_sum            'C6 H12 Cl Co N O4'
_chemical_formula_weight         256.55
_chemical_name_systematic
;
[N,N-Bis(2-hydroxyethyl)glycinato]chloridocobalt(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3925(9)
_cell_length_b                   14.0939(15)
_cell_length_c                   15.8448(17)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.57
_cell_volume                     1874.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla et al.,  2007)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15130
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.571
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1933
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+1.5400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                1854
_reflns_number_total             1933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lh5821sup1.cif
_cod_data_source_block           I
_cod_database_code               2241853
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.272
_shelx_estimated_absorpt_t_max   0.633
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Co Co1 0.41813(3) 0.62528(2) 0.09419(2) 0.02152(10) Uani d 1
Cl Cl1 0.15183(6) 0.60446(4) 0.07726(4) 0.04084(15) Uani d 1
O O1 0.46124(15) 0.51884(10) 0.17919(8) 0.0254(3) Uani d 1
O O2 0.42621(16) 0.75436(10) 0.15315(9) 0.0315(3) Uani d 1
H H2 0.3575(17) 0.7980(10) 0.1454(15) 0.047 Uiso d 1
O O3 0.48651(16) 0.61778(10) -0.02717(8) 0.0320(3) Uani d 1
O O4 0.68239(18) 0.63508(9) -0.11936(9) 0.0305(3) Uani d 1
N N1 0.67257(18) 0.64315(11) 0.10881(9) 0.0226(3) Uani d 1
C C1 0.6259(2) 0.50535(15) 0.20204(13) 0.0319(4) Uani d 1
H H1A 0.6481 0.4381 0.2078 0.038 Uiso calc 1
H H1B 0.6469 0.5356 0.2559 0.038 Uiso calc 1
C C2 0.7323(2) 0.54745(14) 0.13522(13) 0.0308(4) Uani d 1
H H2A 0.8398 0.5533 0.1571 0.037 Uiso calc 1
H H2B 0.7353 0.5056 0.0866 0.037 Uiso calc 1
C C3 0.5816(2) 0.79707(15) 0.15957(15) 0.0367(5) Uani d 1
H H3A 0.5852 0.8407 0.2069 0.044 Uiso calc 1
H H3B 0.6066 0.8318 0.1084 0.044 Uiso calc 1
C C4 0.6996(2) 0.71678(15) 0.17250(13) 0.0336(4) Uani d 1
H H4A 0.8075 0.7408 0.1677 0.040 Uiso calc 1
H H4B 0.6865 0.6901 0.2285 0.040 Uiso calc 1
C C5 0.6287(2) 0.63779(12) -0.04522(12) 0.0240(4) Uani d 1
C C6 0.7392(2) 0.66736(15) 0.02554(11) 0.0301(4) Uani d 1
H H6A 0.8412 0.6359 0.0186 0.036 Uiso calc 1
H H6B 0.7571 0.7353 0.0226 0.036 Uiso calc 1
H H1 0.432(3) 0.468(2) 0.1653(18) 0.054(9) Uiso d 1
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'
Cl Cl 0.1484 0.1585 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Co1 Cl1 99.03(4)
O1 Co1 N1 80.82(6)
O2 Co1 Cl1 101.63(4)
O2 Co1 O1 110.19(6)
O2 Co1 N1 79.33(6)
O3 Co1 Cl1 99.28(4)
O3 Co1 O1 122.70(6)
O3 Co1 O2 118.31(6)
O3 Co1 N1 80.02(6)
N1 Co1 Cl1 179.02(5)
Co1 O1 H1 115(2)
C1 O1 Co1 115.54(11)
C1 O1 H1 104(2)
Co1 O2 H2 123.6(13)
C3 O2 Co1 115.72(12)
C3 O2 H2 108.8(12)
C5 O3 Co1 118.44(12)
C2 N1 Co1 104.78(11)
C4 N1 Co1 108.01(12)
C4 N1 C2 113.16(15)
C4 N1 C6 113.21(15)
C6 N1 Co1 107.81(11)
C6 N1 C2 109.38(15)
O1 C1 H1A 109.7
O1 C1 H1B 109.7
O1 C1 C2 109.85(15)
H1A C1 H1B 108.2
C2 C1 H1A 109.7
C2 C1 H1B 109.7
N1 C2 C1 110.66(16)
N1 C2 H2A 109.5
N1 C2 H2B 109.5
C1 C2 H2A 109.5
C1 C2 H2B 109.5
H2A C2 H2B 108.1
O2 C3 H3A 110.4
O2 C3 H3B 110.4
O2 C3 C4 106.80(16)
H3A C3 H3B 108.6
C4 C3 H3A 110.4
C4 C3 H3B 110.4
N1 C4 C3 109.51(16)
N1 C4 H4A 109.8
N1 C4 H4B 109.8
C3 C4 H4A 109.8
C3 C4 H4B 109.8
H4A C4 H4B 108.2
O3 C5 C6 118.30(16)
O4 C5 O3 123.00(17)
O4 C5 C6 118.69(17)
N1 C6 C5 111.54(15)
N1 C6 H6A 109.3
N1 C6 H6B 109.3
C5 C6 H6A 109.3
C5 C6 H6B 109.3
H6A C6 H6B 108.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 Cl1 2.2701(6)
Co1 O1 2.0482(13)
Co1 O2 2.0463(14)
Co1 O3 2.0095(14)
Co1 N1 2.1626(15)
O1 C1 1.441(2)
O1 H1 0.79(3)
O2 H2 0.852(9)
O2 C3 1.440(2)
O3 C5 1.259(2)
O4 C5 1.259(2)
N1 C2 1.498(2)
N1 C4 1.465(2)
N1 C6 1.473(2)
C1 H1A 0.9700
C1 H1B 0.9700
C1 C2 1.507(3)
C2 H2A 0.9700
C2 H2B 0.9700
C3 H3A 0.9700
C3 H3B 0.9700
C3 C4 1.518(3)
C4 H4A 0.9700
C4 H4B 0.9700
C5 C6 1.514(3)
C6 H6A 0.9700
C6 H6B 0.9700
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O4 3_465 0.852(9) 1.794(10) 2.6271(19) 165.2(17)
O1 H1 O4 5_665 0.79(3) 1.89(3) 2.6567(19) 165(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Co1 O1 C1 C2 -21.0(2)
Co1 O2 C3 C4 -35.2(2)
Co1 O3 C5 O4 179.97(13)
Co1 O3 C5 C6 -0.7(2)
Co1 N1 C2 C1 -44.47(17)
Co1 N1 C4 C3 -41.12(19)
Co1 N1 C6 C5 -20.64(19)
O1 C1 C2 N1 44.4(2)
O2 C3 C4 N1 49.9(2)
O3 C5 C6 N1 15.5(3)
O4 C5 C6 N1 -165.10(16)
C2 N1 C4 C3 -156.64(17)
C2 N1 C6 C5 92.75(18)
C4 N1 C2 C1 73.0(2)
C4 N1 C6 C5 -140.06(17)
C6 N1 C2 C1 -159.82(15)
C6 N1 C4 C3 78.2(2)

_cod_database_fobs_code 2241853
