#------------------------------------------------------------------------------
#$Date: 2019-07-13 06:41:50 +0300 (Sat, 13 Jul 2019) $
#$Revision: 217002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233105.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_7233105
loop_
_publ_author_name
'Vušak, Darko'
'Smrečki, Neven'
'Prugovečki, Biserka'
'Đilović, Ivica'
'Kirasić, Inka'
'Žilić, Dijana'
'Muratović, Senada'
'Matković-Čalogović, Dubravka'
_publ_section_title
;
 Cobalt, nickel and copper complexes with glycinamide: structural insights
 and magnetic properties
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              21637
_journal_paper_doi               10.1039/C9RA03693H
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C2 H7 N2 O, I'
_chemical_formula_sum            'C2 H7 I N2 O'
_chemical_formula_weight         202.00
_chemical_name_common            'glycinamide hydroiodide'
_chemical_name_systematic        '2-aminoacetamide hydroiodide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-10 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.68800(10)
_cell_length_b                   18.6082(4)
_cell_length_c                   6.7363(2)
_cell_measurement_reflns_used    2585
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.0030
_cell_measurement_theta_min      4.4960
_cell_volume                     587.64(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction,2018)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction,2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction,2018)'
_computing_molecular_graphics    'MERCURY (C.F. Macrae et al , 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4855
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.991
_diffrn_reflns_theta_min         4.347
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         929
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0188
_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)+(0.0195P)²+0.0168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                810
_reflns_number_total             929
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra03693h2.cif
_cod_data_source_block           GLyamHI
_cod_database_code               7233105
_shelx_shelxl_version_number     2014/7
_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   0.483
_shelx_estimated_absorpt_t_max   0.707
_shelx_res_file
;

    shelx.res created by SHELXL-2014/7

TITL exp_2185 in Pbcm
CELL  0.71073   4.6880  18.6082   6.7363   90.000   90.000   90.000
ZERR     4.00   0.0001   0.0004   0.0002    0.000    0.000    0.000
LATT   1
SYMM  - X, - Y, 1/2 + Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SYMM    X, 1/2 - Y, - Z
SFAC  C    H    N    O    I
UNIT  8 28 8 4 4
MERG   2
OMIT    -4.00  60.00
DFIX     0.920   0.010 H2C N2
DFIX     0.920   0.010 N2 H2D
FMAP   2
PLAN   20
ACTA
BOND
size 0.16 0.10 0.07
temp 22
L.S.   7
WGHT    0.019500    0.016800
FVAR       3.61493
N2    3    1.098349    0.425086    0.250000    10.50000    0.03662    0.02824 =
         0.04443    0.00000    0.00000    0.00188
N1    3    0.897484    0.235361    0.250000    10.50000    0.03397    0.02901 =
         0.05849    0.00000    0.00000    0.00002
AFIX  93
H1A   2    0.976873    0.193697    0.250000    10.50000   -1.20000
H1B   2    0.714567    0.238872    0.250000    10.50000   -1.20000
AFIX   0
O1    4    1.318143    0.295045    0.250000    10.50000    0.02906    0.03815 =
         0.09095    0.00000    0.00000    0.00347
C2    1    0.896543    0.364790    0.250000    10.50000    0.02786    0.03122 =
         0.04456    0.00000    0.00000    0.00103
AFIX  23
H2A   2    0.775654    0.367528    0.133383    10.50000   -1.20000
H2B   2    0.775654    0.367528    0.366617    10.50000   -1.20000
AFIX   0
H2C   2    1.220131    0.424596    0.143086    11.00000    0.06294
H2D   2    1.002925    0.468036    0.250000    10.50000    0.05688
MOLE    1
I1    5    0.388624    0.073366    0.250000    10.50000    0.03863    0.03065 =
         0.04251    0.00000    0.00000    0.00028
MOLE    2
C1    1    1.057284    0.294252    0.250000    10.50000    0.03336    0.03111 =
         0.03455    0.00000    0.00000    0.00329
HKLF    4

REM  exp_2185 in Pbcm
REM R1 =  0.0188 for     810 Fo > 4sig(Fo)  and  0.0246 for all     929 data
REM     44 parameters refined using      2 restraints

END

WGHT      0.0195      0.0169

REM Highest difference peak  0.595,  deepest hole -0.487,  1-sigma level  0.087
Q1    1   0.8234  0.0752  0.2500  10.50000  0.05    0.59
Q2    1   0.6031  0.2816  0.2500  10.50000  0.05    0.39
Q3    1   0.3300  0.0423  0.1917  11.00000  0.05    0.36
Q4    1   0.3377  0.1129  0.1937  11.00000  0.05    0.36
Q5    1   0.4563  0.0268  0.1863  11.00000  0.05    0.29
Q6    1   0.3829  0.0801  0.0609  11.00000  0.05    0.28
Q7    1   0.9849  0.3296  0.2500  10.50000  0.05    0.27
Q8    1   1.2501  0.3216  0.2500  10.50000  0.05    0.25
Q9    1   0.4887  0.2500  0.0000  10.50000  0.05    0.24
Q10   1   0.3749  0.0320  0.0816  11.00000  0.05    0.24
Q11   1   1.3591  0.1917  0.2500  10.50000  0.05    0.23
Q12   1   1.1526  0.1272  0.2500  10.50000  0.05    0.23
Q13   1   0.3912  0.1278  0.0658  11.00000  0.05    0.22
Q14   1   1.4273  0.3402  0.0450  11.00000  0.05    0.22
Q15   1   1.3137  0.2775  0.2500  10.50000  0.05    0.22
Q16   1   0.7721  0.5081  0.4075  11.00000  0.05    0.21
Q17   1   1.3091  0.3215  0.1275  11.00000  0.05    0.21
Q18   1   1.2361  0.4906  0.0529  11.00000  0.05    0.21
Q19   1   0.2775  0.1515  0.1521  11.00000  0.05    0.21
Q20   1   0.3680  0.1628  0.2500  10.50000  0.05    0.21
;
_shelx_res_checksum              81470
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
N2 N 1.0983(6) 0.42509(13) 0.2500 0.0364(6) Uani 1 2 d DS T P
N1 N 0.8975(5) 0.23536(14) 0.2500 0.0405(6) Uani 1 2 d S T P
H1A H 0.9769 0.1937 0.2500 0.049 Uiso 1 2 calc R U P
H1B H 0.7146 0.2389 0.2500 0.049 Uiso 1 2 calc R U P
O1 O 1.3181(5) 0.29504(12) 0.2500 0.0527(7) Uani 1 2 d S T P
C2 C 0.8965(6) 0.36479(16) 0.2500 0.0345(6) Uani 1 2 d S T P
H2A H 0.7757 0.3675 0.1334 0.041 Uiso 0.5 1 calc R U P
H2B H 0.7757 0.3675 0.3666 0.041 Uiso 0.5 1 calc R U P
H2C H 1.220(6) 0.4246(12) 0.143(3) 0.063(9) Uiso 1 1 d D . .
H2D H 1.003(8) 0.4680(12) 0.2500 0.057(10) Uiso 1 2 d DS . P
I1 I 0.38862(4) 0.07337(2) 0.2500 0.03726(8) Uani 1 2 d S T P
C1 C 1.0573(7) 0.29425(16) 0.2500 0.0330(7) Uani 1 2 d S T P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N2 0.0366(16) 0.0282(13) 0.0444(15) 0.000 0.000 0.0019(11)
N1 0.0340(15) 0.0290(13) 0.0585(17) 0.000 0.000 0.0000(10)
O1 0.0291(13) 0.0381(12) 0.091(2) 0.000 0.000 0.0035(10)
C2 0.0279(16) 0.0312(14) 0.0446(16) 0.000 0.000 0.0010(11)
I1 0.03863(14) 0.03065(12) 0.04251(13) 0.000 0.000 0.00028(8)
C1 0.0334(18) 0.0311(15) 0.0345(15) 0.000 0.000 0.0033(11)
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'
I I -0.4742 1.8119 '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
N2 C2 C1 110.0(2)
O1 C1 N1 125.0(3)
O1 C1 C2 119.2(3)
N1 C1 C2 115.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N2 C2 1.468(4)
N1 C1 1.327(4)
O1 C1 1.223(4)
C2 C1 1.514(4)
