#------------------------------------------------------------------------------
#$Date: 2019-07-13 06:41:50 +0300 (Sat, 13 Jul 2019) $
#$Revision: 217002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233106.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_7233106
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         'C4 H16 N4 Ni O4, I2'
_chemical_formula_sum            'C4 H16 I2 N4 Ni O4'
_chemical_formula_weight         496.72
_chemical_name_systematic        'diaquabis(glycinamide)nickel(II) iodide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   7.5456(3)
_cell_length_b                   18.9706(7)
_cell_length_c                   10.1902(3)
_cell_measurement_reflns_used    2423
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.9900
_cell_measurement_theta_min      4.9280
_cell_volume                     1458.67(9)
_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 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0236
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5770
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.988
_diffrn_reflns_theta_min         4.297
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0254P)²+1.6186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1374
_reflns_number_total             1626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra03693h2.cif
_cod_data_source_block           2c_RT
_cod_database_code               7233106
_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   0.305
_shelx_estimated_absorpt_t_max   0.418
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
H2W H 0.322(10) 0.711(2) 1.031(8) 0.18(4) Uiso 1 1 d D . .
H1W H 0.976(10) 0.718(3) 1.137(7) 0.21(5) Uiso 1 1 d D . .
Ni1 Ni 0.64379(10) 0.7500 1.06848(7) 0.04045(19) Uani 1 2 d S T P
C1 C 0.6398(5) 0.6111(2) 1.1663(4) 0.0448(10) Uani 1 1 d . . .
O1W O 0.9187(7) 0.7500 1.0965(5) 0.0641(13) Uani 1 2 d DS T P
N2 N 0.6710(6) 0.6628(2) 0.9478(3) 0.0613(11) Uani 1 1 d . . .
H2C H 0.5852 0.6630 0.8879 0.074 Uiso 1 1 calc R U .
H2D H 0.7744 0.6651 0.9060 0.074 Uiso 1 1 calc R U .
N1 N 0.6391(5) 0.5565(2) 1.2459(4) 0.0697(12) Uani 1 1 d . . .
H1A H 0.6247 0.5627 1.3288 0.084 Uiso 1 1 calc R U .
H1B H 0.6530 0.5147 1.2150 0.084 Uiso 1 1 calc R U .
C2 C 0.6628(6) 0.5979(2) 1.0222(4) 0.0508(11) Uani 1 1 d . . .
H2B H 0.7709 0.5713 1.0081 0.061 Uiso 1 1 calc R U .
H2A H 0.5644 0.5696 0.9906 0.061 Uiso 1 1 calc R U .
O1 O 0.6200(5) 0.67270(16) 1.2074(3) 0.0615(9) Uani 1 1 d . . .
O2W O 0.3691(8) 0.7500 1.0547(8) 0.0871(18) Uani 1 2 d DS T P
I1 I 0.15677(4) 0.60206(2) 0.89955(3) 0.05401(13) Uani 1 1 d . . .
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O1 91.57(17) 7_575 .
O1 Ni1 N2 81.19(14) 7_575 7_575
O1 Ni1 N2 172.64(13) . 7_575
O1 Ni1 N2 172.64(13) 7_575 .
O1 Ni1 N2 81.19(14) . .
N2 Ni1 N2 106.0(2) 7_575 .
O1 Ni1 O2W 87.67(19) 7_575 .
O1 Ni1 O2W 87.67(19) . .
N2 Ni1 O2W 93.37(18) 7_575 .
N2 Ni1 O2W 93.37(19) . .
O1 Ni1 O1W 89.57(14) 7_575 .
O1 Ni1 O1W 89.57(14) . .
N2 Ni1 O1W 89.00(15) 7_575 .
N2 Ni1 O1W 89.00(15) . .
O2W Ni1 O1W 176.0(3) . .
O1 C1 N1 121.9(4) . .
O1 C1 C2 119.8(4) . .
N1 C1 C2 118.3(4) . .
C2 N2 Ni1 111.4(3) . .
N2 C2 C1 112.1(3) . .
C1 O1 Ni1 115.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.046(3) 7_575
Ni1 O1 2.046(3) .
Ni1 N2 2.071(4) 7_575
Ni1 N2 2.071(4) .
Ni1 O2W 2.078(6) .
Ni1 O1W 2.094(5) .
C1 O1 1.251(5) .
C1 N1 1.314(6) .
C1 C2 1.500(6) .
N2 C2 1.448(5) .
