#------------------------------------------------------------------------------
#$Date: 2017-10-13 07:58:33 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/93/7229317.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_7229317
loop_
_publ_author_name
'Yang, Li'
'Li, Jing'
'Pu, Tian-Cheng'
'Kong, Ming'
'Zhang, Jing'
'Song, You'
_publ_section_title
;
 Study of the relationship between magnetic field and dielectric
 properties in two ferromagnetic complexes
;
_journal_issue                   76
_journal_name_full               'RSC Adv.'
_journal_page_first              47913
_journal_paper_doi               10.1039/C7RA08695D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C8 H14 Cr N Ni O12'
_chemical_formula_weight         426.91
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-21 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.1651(3)
_cell_length_b                   8.1651(3)
_cell_length_c                   13.5314(10)
_cell_measurement_reflns_used    6423
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.518
_cell_measurement_theta_min      2.881
_cell_volume                     781.26(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6423
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black-green
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         613
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²+1.1914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                551
_reflns_number_total             613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra08695d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        781.26(8)
_cod_database_code               7229317
_shelx_shelxl_version_number     2016/6
_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   0.632
_shelx_estimated_absorpt_t_max   0.729
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
C1 C 0.6631(4) 0.8714(3) 0.11987(15) 0.0220(5) Uani 1 1 d . . . . .
H1 H 0.649753 0.752355 0.111219 0.026 Uiso 1 1 calc R U . . .
Ni1 Ni 0.333333 0.666667 0.250000 0.01293(18) Uani 1 6 d S T P . .
Cr1 Cr 1.000000 1.000000 0.000000 0.00896(19) Uani 1 6 d S T P . .
O1 O 0.8055(2) 1.0105(2) 0.08221(12) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.5399(2) 0.8817(2) 0.16743(12) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.711(4) 1.272(4) 0.2788(12) 0.061(4) Uani 0.1667 1 d D U P A -1
H1A H 0.622416 1.150362 0.282563 0.074 Uiso 0.1667 1 d R U P A -1
H1B H 0.821366 1.277762 0.269683 0.074 Uiso 0.1667 1 d R U P A -1
C3 C 0.674(16) 1.339(13) 0.3755(9) 0.065(5) Uani 0.1667 1 d D U P A -1
H3A H 0.716577 1.471638 0.371362 0.097 Uiso 0.1667 1 calc R U P A -1
H3B H 0.740115 1.316677 0.427479 0.097 Uiso 0.1667 1 calc R U P A -1
H3C H 0.540386 1.270811 0.389180 0.097 Uiso 0.1667 1 calc R U P A -1
C2 C 0.670(13) 1.356(10) 0.1903(10) 0.066(5) Uani 0.1667 1 d D U P A -1
H2A H 0.758009 1.374061 0.138604 0.099 Uiso 0.1667 1 calc R U P A -1
H2B H 0.681950 1.475247 0.207783 0.099 Uiso 0.1667 1 calc R U P A -1
H2C H 0.543465 1.271630 0.167653 0.099 Uiso 0.1667 1 calc R U P A -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'
Cr Cr 0.3209 0.6236 '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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 124.6(2) . .
O2 C1 H1 117.7 . .
O1 C1 H1 117.7 . .
O2 Ni1 O2 89.31(10) 5 2_665
O2 Ni1 O2 84.40(10) 5 .
O2 Ni1 O2 93.20(7) 2_665 .
O2 Ni1 O2 93.20(7) 5 4_665
O2 Ni1 O2 84.40(10) 2_665 4_665
O2 Ni1 O2 176.63(10) . 4_665
O2 Ni1 O2 176.63(10) 5 3_565
O2 Ni1 O2 93.20(7) 2_665 3_565
O2 Ni1 O2 93.20(7) . 3_565
O2 Ni1 O2 89.31(10) 4_665 3_565
O2 Ni1 O2 93.19(7) 5 6_565
O2 Ni1 O2 176.63(10) 2_665 6_565
O2 Ni1 O2 89.31(10) . 6_565
O2 Ni1 O2 93.19(7) 4_665 6_565
O2 Ni1 O2 84.40(10) 3_565 6_565
O1 Cr1 O1 180.00(9) 8_565 2_765
O1 Cr1 O1 88.61(7) 8_565 .
O1 Cr1 O1 91.39(7) 2_765 .
O1 Cr1 O1 91.39(7) 8_565 9_655
O1 Cr1 O1 88.61(7) 2_765 9_655
O1 Cr1 O1 88.61(7) . 9_655
O1 Cr1 O1 88.61(7) 8_565 3_675
O1 Cr1 O1 91.39(7) 2_765 3_675
O1 Cr1 O1 91.39(7) . 3_675
O1 Cr1 O1 180.00(8) 9_655 3_675
O1 Cr1 O1 91.39(7) 8_565 7_775
O1 Cr1 O1 88.61(7) 2_765 7_775
O1 Cr1 O1 180.0 . 7_775
O1 Cr1 O1 91.39(7) 9_655 7_775
O1 Cr1 O1 88.61(7) 3_675 7_775
C1 O1 Cr1 126.15(15) . .
C1 O2 Ni1 125.12(16) . .
C2 N1 C3 113.5(11) . .
C2 N1 H1A 108.3 . .
C3 N1 H1A 99.1 . .
C2 N1 H1B 108.4 . .
C3 N1 H1B 119.0 . .
H1A N1 H1B 107.5 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.4 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C2 H2A 109.4 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.232(3) .
C1 O1 1.258(3) .
C1 H1 0.9300 .
Ni1 O2 2.0530(16) 5
Ni1 O2 2.0530(16) 2_665
Ni1 O2 2.0530(16) .
Ni1 O2 2.0530(16) 4_665
Ni1 O2 2.0530(16) 3_565
Ni1 O2 2.0530(16) 6_565
Cr1 O1 1.9753(15) 8_565
Cr1 O1 1.9753(15) 2_765
Cr1 O1 1.9753(15) .
Cr1 O1 1.9754(15) 9_655
Cr1 O1 1.9754(15) 3_675
Cr1 O1 1.9754(15) 7_775
N1 C2 1.498(10) .
N1 C3 1.505(10) .
N1 H1A 0.8900 .
N1 H1B 0.8901 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O2 0.93 2.57 3.124(3) 118.8 3_565
N1 H1A O2 0.89 2.49 3.15(2) 131.2 .
N1 H1A O2 0.89 2.34 3.19(3) 158.1 5
N1 H1B O2 0.89 2.28 2.98(3) 134.6 4_775
C3 H3A O1 0.96 2.44 3.37(8) 161.6 6_575
C3 H3A O2 0.96 2.62 3.34(4) 132.1 6_575
C3 H3C O1 0.96 2.52 3.45(12) 163.1 5
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
O2 C1 O1 Cr1 -176.80(17)
O1 C1 O2 Ni1 -168.44(17)
