#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:53:25 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179941 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023698.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_7023698
loop_
_publ_author_name
'Huang, Wei'
'Liu, Tao'
'Wu, Dayu'
'Cheng, Jiajun'
'Ouyang, Z. W.'
'Duan, Chunying'
_publ_section_title
;
 Field-induced slow relaxation of magnetization in a tetrahedral Co(ii)
 complex with easy plane anisotropy.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15326
_journal_page_last               15331
_journal_paper_doi               10.1039/c3dt51801a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C14 H12 Br2 Co N2 O0'
_chemical_formula_weight         427.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.422(5)
_cell_length_b                   18.361(9)
_cell_length_c                   9.331(4)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.54
_cell_measurement_theta_min      2.84
_cell_volume                     1490.1(13)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6841
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    6.501
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The insufficient R value in the absence of disorder and solvent may be associated with the relative high Rint value although the absorption correction (multi-scan) was undertaken.
Rint value is 0.2274 and 0.1555 before and after absorption correction, respectively. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.0149(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0005P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                1068
_reflns_number_total             2549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51801a.txt
_cod_data_source_block           tt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7023698
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av_uneti//neti    0.2427
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.66536(15) 0.13143(10) 0.75246(19) 0.0436(6) Uani 1 1 d .
Br1 Br 0.79653(15) 0.24103(9) 0.76696(19) 0.0754(7) Uani 1 1 d .
Br2 Br 0.74254(14) 0.03276(9) 0.63612(16) 0.0594(6) Uani 1 1 d .
C1 C 0.5541(14) 0.0646(8) 1.1958(14) 0.044(4) Uani 1 1 d .
H1A H 0.5263 0.0494 1.2765 0.053 Uiso 1 1 calc R
C2 C 0.6982(15) 0.0655(8) 1.2128(14) 0.050(4) Uani 1 1 d .
H2A H 0.7721 0.0538 1.3097 0.060 Uiso 1 1 calc R
C3 C 0.7488(13) 0.0831(7) 1.0921(15) 0.044(4) Uani 1 1 d .
C4 C 0.9108(12) 0.0879(9) 1.1058(13) 0.059(4) Uani 1 1 d .
H4A H 0.9131 0.1030 1.0082 0.088 Uiso 1 1 calc R
H4B H 0.9588 0.0410 1.1333 0.088 Uiso 1 1 calc R
H4C H 0.9651 0.1227 1.1846 0.088 Uiso 1 1 calc R
C5 C 0.4905(11) 0.1063(8) 0.9332(14) 0.041(4) Uani 1 1 d .
C6 C 0.4425(14) 0.0870(8) 1.0546(16) 0.056(4) Uani 1 1 d .
C7 C 0.2779(14) 0.0925(8) 1.0224(16) 0.048(4) Uani 1 1 d .
H7A H 0.2456 0.0800 1.1016 0.058 Uiso 1 1 calc R
C8 C 0.1687(15) 0.1147(8) 0.8847(17) 0.054(4) Uani 1 1 d .
H8A H 0.0653 0.1179 0.8692 0.065 Uiso 1 1 calc R
C9 C 0.2240(12) 0.1329(8) 0.7641(16) 0.052(4) Uani 1 1 d .
C10 C 0.3780(12) 0.1268(7) 0.7816(14) 0.038(3) Uani 1 1 d .
C11 C 0.1250(13) 0.1604(9) 0.6161(19) 0.061(5) Uani 1 1 d .
H11A H 0.0205 0.1658 0.5936 0.073 Uiso 1 1 calc R
C12 C 0.1802(14) 0.1779(10) 0.5130(18) 0.065(5) Uani 1 1 d .
H12A H 0.1142 0.1958 0.4172 0.078 Uiso 1 1 calc R
C13 C 0.3359(14) 0.1705(9) 0.5426(17) 0.052(4) Uani 1 1 d .
C14 C 0.4002(13) 0.1880(9) 0.4224(18) 0.075(6) Uani 1 1 d .
H14A H 0.5091 0.1796 0.4647 0.112 Uiso 1 1 calc R
H14B H 0.3801 0.2382 0.3925 0.112 Uiso 1 1 calc R
H14C H 0.3523 0.1575 0.3332 0.112 Uiso 1 1 calc R
N1 N 0.6394(8) 0.1039(5) 0.9468(10) 0.035(3) Uani 1 1 d .
N2 N 0.4318(10) 0.1461(6) 0.6710(11) 0.044(3) Uani 1 1 d .
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
Co1 0.0406(10) 0.0345(13) 0.0526(11) 0.0043(10) 0.0144(8) -0.0005(9)
Br1 0.0665(10) 0.0450(12) 0.0997(13) 0.0115(10) 0.0154(8) -0.0104(9)
Br2 0.0660(10) 0.0476(12) 0.0591(10) 0.0034(8) 0.0179(7) 0.0123(8)
C1 0.055(8) 0.043(10) 0.053(9) -0.001(8) 0.040(7) 0.002(7)
C2 0.070(9) 0.039(10) 0.032(8) 0.001(7) 0.011(7) 0.027(8)
C3 0.051(8) 0.008(7) 0.053(9) 0.000(7) -0.003(6) 0.001(6)
C4 0.058(8) 0.066(12) 0.046(8) -0.007(9) 0.011(6) 0.018(8)
C5 0.033(6) 0.053(10) 0.043(8) -0.002(8) 0.020(6) -0.011(7)
C6 0.051(8) 0.018(8) 0.076(11) 0.016(8) -0.002(7) 0.000(7)
C7 0.075(9) 0.028(9) 0.074(10) -0.007(8) 0.066(8) -0.002(8)
C8 0.056(8) 0.053(12) 0.058(9) -0.015(9) 0.026(8) 0.002(8)
C9 0.022(6) 0.042(10) 0.072(10) -0.023(9) -0.004(6) 0.001(7)
C10 0.036(6) 0.021(8) 0.056(8) 0.017(7) 0.017(6) 0.004(6)
C11 0.029(7) 0.046(11) 0.095(12) -0.013(10) 0.011(8) 0.001(7)
C12 0.049(9) 0.071(13) 0.062(11) -0.019(10) 0.008(7) 0.014(9)
C13 0.054(8) 0.042(10) 0.055(10) 0.000(8) 0.015(8) 0.004(8)
C14 0.047(7) 0.039(10) 0.096(13) 0.001(9) -0.019(8) 0.020(8)
N1 0.015(4) 0.018(6) 0.051(6) 0.008(5) -0.009(4) 0.004(4)
N2 0.055(6) 0.028(7) 0.035(6) 0.016(6) 0.003(5) -0.001(6)
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'
Br Br -0.2901 2.4595 '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
N1 Co1 N2 83.1(4)
N1 Co1 Br1 114.5(3)
N2 Co1 Br1 112.1(3)
N1 Co1 Br2 113.0(3)
N2 Co1 Br2 114.0(3)
Br1 Co1 Br2 115.90(9)
C2 C1 C6 118.8(13)
C2 C1 H1A 120.6
C6 C1 H1A 120.6
C1 C2 C3 123.9(11)
C1 C2 H2A 118.1
C3 C2 H2A 118.1
N1 C3 C2 118.9(11)
N1 C3 C4 114.6(12)
C2 C3 C4 126.4(10)
C3 C4 H4A 109.5
C3 C4 H4B 109.5
H4A C4 H4B 109.5
C3 C4 H4C 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
N1 C5 C6 123.5(11)
N1 C5 C10 116.1(11)
C6 C5 C10 120.4(10)
C1 C6 C5 118.2(12)
C1 C6 C7 124.6(15)
C5 C6 C7 117.2(11)
C8 C7 C6 124.7(13)
C8 C7 H7A 117.6
C6 C7 H7A 117.6
C7 C8 C9 115.7(12)
C7 C8 H8A 122.1
C9 C8 H8A 122.1
C10 C9 C11 113.7(14)
C10 C9 C8 123.8(12)
C11 C9 C8 122.4(12)
N2 C10 C9 124.2(11)
N2 C10 C5 117.4(9)
C9 C10 C5 118.0(12)
C12 C11 C9 120.4(13)
C12 C11 H11A 119.8
C9 C11 H11A 119.8
C11 C12 C13 121.4(15)
C11 C12 H12A 119.3
C13 C12 H12A 119.3
N2 C13 C12 122.3(16)
N2 C13 C14 115.8(12)
C12 C13 C14 121.9(13)
C13 C14 H14A 109.5
C13 C14 H14B 109.5
H14A C14 H14B 109.5
C13 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
C5 N1 C3 116.5(11)
C5 N1 Co1 113.0(7)
C3 N1 Co1 130.4(8)
C13 N2 C10 118.0(11)
C13 N2 Co1 131.9(11)
C10 N2 Co1 110.1(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 N1 1.986(9)
Co1 N2 2.051(9)
Co1 Br1 2.338(3)
Co1 Br2 2.366(3)
C1 C2 1.305(14)
C1 C6 1.395(16)
C1 H1A 0.9300
C2 C3 1.419(17)
C2 H2A 0.9300
C3 N1 1.404(13)
C3 C4 1.485(15)
C4 H4A 0.9600
C4 H4B 0.9600
C4 H4C 0.9600
C5 N1 1.360(12)
C5 C6 1.417(16)
C5 C10 1.453(15)
C6 C7 1.466(16)
C7 C8 1.363(17)
C7 H7A 0.9300
C8 C9 1.450(18)
C8 H8A 0.9300
C9 C10 1.401(15)
C9 C11 1.429(19)
C10 N2 1.361(14)
C11 C12 1.298(19)
C11 H11A 0.9300
C12 C13 1.392(18)
C12 H12A 0.9300
C13 N2 1.272(14)
C13 C14 1.500(18)
C14 H14A 0.9600
C14 H14B 0.9600
C14 H14C 0.9600
