#------------------------------------------------------------------------------
#$Date: 2019-07-13 06:41:50 +0300 (Sat, 13 Jul 2019) $
#$Revision: 217002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233107.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_7233107
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 H12 1.30(Br1) 0.70(Cl1) Cu N4 O2'
_chemical_formula_sum            'C4 H12 Br1.3 Cl0.7 Cu N4 O2'
_chemical_formula_weight         340.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 101.963(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0098(5)
_cell_length_b                   7.8128(3)
_cell_length_c                   9.4100(5)
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.7430
_cell_measurement_theta_min      4.8330
_cell_volume                     504.16(5)
_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      293(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4025
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         4.428
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24024
_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    2.242
_exptl_crystal_description       prism
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0238
_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)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                985
_reflns_number_total             1092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra03693h2.cif
_cod_data_source_block           3b
_cod_original_formula_sum        'C4 H12 1.30(Br1) 0.70(Cl1) Cu N4 O2'
_cod_database_code               7233107
_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   0.098
_shelx_estimated_absorpt_t_max   0.331
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.03053(18) Uani 1 2 d S . P . .
O1 O 0.4170(2) 0.64673(19) 0.64922(16) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.3443(3) 0.7854(3) 0.5980(3) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.3024(4) 0.8125(3) 0.4366(2) 0.0244(5) Uani 1 1 d . . . . .
H2A H 0.1720 0.8583 0.4046 0.029 Uiso 1 1 calc R U . . .
H2B H 0.3945 0.8938 0.4113 0.029 Uiso 1 1 calc R U . . .
N2 N 0.3192(3) 0.6482(2) 0.3655(2) 0.0266(5) Uani 1 1 d . . . . .
H2D H 0.3638 0.6647 0.2846 0.032 Uiso 1 1 calc R U . . .
H2C H 0.2026 0.5987 0.3416 0.032 Uiso 1 1 calc R U . . .
N1 N 0.3084(3) 0.9103(2) 0.6811(2) 0.0305(5) Uani 1 1 d . . . . .
H1A H 0.3348 0.8985 0.7739 0.037 Uiso 1 1 calc R U . . .
H1B H 0.2583 1.0043 0.6428 0.037 Uiso 1 1 calc R U . . .
Cl Cl 0.182(2) 0.269(2) 0.475(2) 0.0288(3) Uani 0.351(3) 1 d . U P A 1
Br Br 0.1606(5) 0.2728(5) 0.4783(5) 0.0288(3) Uani 0.649(3) 1 d . U P A 2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
N2 Cu1 N2 180.0 3_666 .
N2 Cu1 O1 97.37(7) 3_666 .
N2 Cu1 O1 82.63(7) . .
N2 Cu1 O1 82.63(7) 3_666 3_666
N2 Cu1 O1 97.37(7) . 3_666
O1 Cu1 O1 180.00(7) . 3_666
C1 O1 Cu1 112.47(14) . .
O1 C1 N1 122.0(2) . .
O1 C1 C2 119.42(19) . .
N1 C1 C2 118.5(2) . .
N2 C2 C1 108.76(17) . .
C2 N2 Cu1 108.86(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.971(2) 3_666
Cu1 N2 1.971(2) .
Cu1 O1 1.9907(14) .
Cu1 O1 1.9907(14) 3_666
O1 C1 1.250(3) .
C1 N1 1.307(3) .
C1 C2 1.501(3) .
C2 N2 1.464(3) .
