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#$Date: 2022-01-07 00:35:45 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/25/2022500.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_2022500
loop_
_publ_author_name
'Dzesse T., Christelle N.'
'Majoumo-Mbe, Felicite'
'Nfor, Emmanuel N.'
'Bourne, Susan A.'
_publ_section_title
;
 A homochiral coordination polymer of cobalt(II) and
 <small>L</small>-serine
;
_journal_coeditor_code           OP3014
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              764
_journal_page_last               769
_journal_paper_doi               10.1107/S2053229621011347
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_iupac          '[Co (C3 H6 N1 O3)2]'
_chemical_formula_moiety         'C6 H12 Co N2 O6'
_chemical_formula_sum            'C6 H12 Co N2 O6'
_chemical_formula_weight         267.11
_chemical_name_systematic
catena-Poly[[[(S)-2-amino-3-hydroxypropanoato-κ²N,O¹]cobalt(II)]-μ-(S)-2-amino-3-hydroxypropanoato-κ⁴O¹,O³:N,O^1'^]
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 100.3110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5666(4)
_cell_length_b                   8.7105(6)
_cell_length_c                   9.8314(7)
_cell_measurement_reflns_used    11159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.10
_cell_volume                     469.01(6)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker 2017)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2020)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2017 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '1.2°φ scans and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11159
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_min         2.105
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'red purple'
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.200
_refine_ls_abs_structure_details
;
Flack x determined using 1028 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                2293
_reflns_number_total             2353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            op3014sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022500
_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   0.666
_shelx_estimated_absorpt_t_max   0.687
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.48448(5) 0.83382(4) 0.19408(3) 0.01158(9) Uani d 1 . .
O O1B 0.2501(3) 0.9135(2) 0.32539(18) 0.0174(4) Uani d 1 . .
N N1A 0.2297(4) 0.6561(2) 0.1290(2) 0.0128(4) Uani d 1 . .
H H1A1 0.215527 0.595708 0.202630 0.015 Uiso calc 1 . .
H H1A2 0.080814 0.698107 0.096482 0.015 Uiso calc 1 . .
O O2A 0.6827(3) 0.4777(2) -0.03844(19) 0.0173(4) Uani d 1 . .
O O2B 0.1688(4) 0.9107(3) 0.5386(2) 0.0252(4) Uani d 1 . .
C C2B 0.5014(5) 0.7575(3) 0.4964(3) 0.0164(5) Uani d 1 . .
H H2B 0.425786 0.654164 0.502740 0.020 Uiso calc 1 . .
C C1B 0.2929(5) 0.8712(3) 0.4518(3) 0.0155(5) Uani d 1 . .
C C2A 0.3049(4) 0.5612(3) 0.0202(3) 0.0128(5) Uani d 1 . .
H H2A 0.261472 0.451547 0.033510 0.015 Uiso calc 1 . .
O O3B 0.7553(4) 0.9428(2) 0.6409(2) 0.0254(5) Uani d 1 . .
H H3B 0.880303 0.937581 0.604197 0.030 Uiso calc 1 . .
N N1B 0.6587(4) 0.7465(3) 0.3906(2) 0.0162(5) Uani d 1 . .
H H1B1 0.699717 0.646471 0.380866 0.019 Uiso calc 1 . .
H H1B2 0.798857 0.799991 0.419787 0.019 Uiso calc 1 . .
C C3B 0.6445(5) 0.7949(3) 0.6386(3) 0.0214(6) Uani d 1 . .
H H3B1 0.533739 0.792153 0.706907 0.026 Uiso calc 1 . .
H H3B2 0.772685 0.716300 0.665458 0.026 Uiso calc 1 . .
O O1A 0.6898(3) 0.6873(2) 0.09082(19) 0.0168(4) Uani d 1 . .
C C1A 0.5799(5) 0.5750(3) 0.0258(3) 0.0122(5) Uani d 1 . .
O O3A 0.2204(4) 0.5083(2) -0.22685(19) 0.0166(4) Uani d 1 . .
H H3A2 0.099(7) 0.477(4) -0.251(3) 0.020 Uiso d 1 . .
C C3A 0.1783(5) 0.6157(3) -0.1223(3) 0.0150(5) Uani d 1 . .
H H1 0.000691 0.625528 -0.123775 0.018 Uiso calc 1 . .
H H2 0.242032 0.717924 -0.141951 0.018 Uiso calc 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A Co1 N1A . . 78.60(8) y
O1B Co1 N1B . . 78.14(8) y
O2A Co1 O3A 2_655 2_655 85.17(7) y
O1A Co1 O1B . . 161.50(7) y
N1A Co1 O3A . 2_655 169.15(8) y
O2A Co1 N1B 2_655 . 162.83(8) y
O2A Co1 O1A 2_655 . 102.90(7) ?
O2A Co1 O1B 2_655 . 90.45(7) ?
O2A Co1 N1A 2_655 . 91.77(8) ?
O1B Co1 N1A . . 88.37(8) ?
O1A Co1 N1B . . 91.29(8) ?
N1A Co1 N1B . . 100.58(8) ?
O1A Co1 O3A . 2_655 91.92(7) ?
O1B Co1 O3A . 2_655 102.04(7) ?
N1B Co1 O3A . 2_655 84.73(8) ?
C1B O1B Co1 . . 118.21(16) ?
C2A N1A Co1 . . 111.59(15) ?
C1A O2A Co1 . 2_645 126.67(16) ?
N1B C2B C3B . . 112.5(2) ?
N1B C2B C1B . . 110.8(2) ?
C3B C2B C1B . . 111.8(2) ?
O2B C1B O1B . . 124.1(2) ?
O2B C1B C2B . . 118.0(2) ?
O1B C1B C2B . . 117.8(2) ?
N1A C2A C3A . . 110.4(2) ?
N1A C2A C1A . . 110.1(2) ?
C3A C2A C1A . . 107.7(2) ?
C2B N1B Co1 . . 112.50(16) ?
O3B C3B C2B . . 111.3(2) ?
C1A O1A Co1 . . 117.37(17) ?
O2A C1A O1A . . 123.7(2) ?
O2A C1A C2A . . 118.2(2) ?
O1A C1A C2A . . 118.1(2) ?
C3A O3A Co1 . 2_645 123.54(15) ?
O3A C3A C2A . . 110.21(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1A . 2.0930(19) y
Co1 O1B . 2.1102(19) y
Co1 O2A 2_655 2.0658(18) y
Co1 O3A 2_655 2.2183(19) y
Co1 N1A . 2.119(2) y
Co1 N1B . 2.140(2) y
O1B C1B . 1.277(3) ?
N1A C2A . 1.470(3) ?
O2A C1A . 1.255(3) ?
O2B C1B . 1.239(3) ?
C2B N1B . 1.478(4) ?
C2B C3B . 1.515(4) ?
C2B C1B . 1.530(4) ?
C2A C3A . 1.527(3) ?
C2A C1A . 1.527(4) ?
O3B C3B . 1.427(3) ?
O1A C1A . 1.265(3) ?
O3A C3A . 1.440(3) ?

_cod_database_fobs_code 2022500
