#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:28:21 +0300 (Tue, 05 May 2020) $
#$Revision: 251656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703776.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_7703776
loop_
_publ_author_name
'Acharya, Joydev'
'Sarkar, Arup'
'Kumar, Pawan'
'Kumar, Vierandra'
'Flores Gonzalez, Jessica'
'Cador, Olivier'
'Pointillart, Fabrice'
'Rajaraman, Gopalan'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Influence of ligand field on magnetic anisotropy in a family of
 pentacoordinate CoII complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4785
_journal_page_last               4796
_journal_paper_doi               10.1039/d0dt00315h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C22 H25 Br2 Co N3'
_chemical_formula_sum            'C22 H25 Br2 Co N3'
_chemical_formula_weight         550.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.010(2)
_cell_angle_beta                 90.814(2)
_cell_angle_gamma                110.221(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4526(6)
_cell_length_b                   10.2684(8)
_cell_length_c                   13.3275(11)
_cell_measurement_reflns_used    7401
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.57
_cell_volume                     1069.15(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17185
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.146
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.553
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0969 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.7335.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+0.7808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4311
_reflns_number_total             5243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00315h2.cif
_cod_data_source_block           CoBr
_cod_depositor_comments
'Adding full bibliography for 7703772--7703776.cif.'
_cod_database_code               7703776
_shelx_shelxl_version_number     2018/3
_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_max   0.914
_shelx_estimated_absorpt_t_min   0.914
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00B,H00C), C00E(H00D,H00E), C00J(H00K,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00F(H00F), C00I(H00J), C00K(H00M), C00L(H00N),
 C00M(H00O), C00N(H00P), C00P(H00Q), C00R(H00U)
2.c Idealised Me refined as rotating group:
 C00H(H00G,H00H,H00I), C00Q(H00R,H00S,H00T), C00S(H00V,H00W,H00X)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.70962(4) 1.14662(3) 0.72130(2) 0.01369(9) Uani 1 1 d . . . . .
Br1 Br 0.99996(4) 0.95363(4) 0.81667(3) 0.01906(10) Uani 1 1 d . . . . .
Co1 Co 0.72289(5) 0.91084(5) 0.73436(3) 0.01121(11) Uani 1 1 d . . . . .
N2 N 0.4579(3) 0.7845(3) 0.6532(2) 0.0103(5) Uani 1 1 d . . . . .
N1 N 0.5714(3) 0.8628(3) 0.8531(2) 0.0115(5) Uani 1 1 d . . . . .
N3 N 0.7668(3) 0.8463(3) 0.5849(2) 0.0130(5) Uani 1 1 d . . . . .
C007 C 0.0986(4) 0.4445(3) 0.8147(3) 0.0143(6) Uani 1 1 d . . . . .
H007 H -0.017400 0.419408 0.827948 0.017 Uiso 1 1 calc R . . . .
C008 C 0.2074(4) 0.4188(3) 0.8809(3) 0.0154(7) Uani 1 1 d . . . . .
C009 C 0.4360(4) 0.5151(3) 0.7752(3) 0.0130(6) Uani 1 1 d . . . . .
C00A C 0.3759(4) 0.4529(4) 0.8591(3) 0.0158(7) Uani 1 1 d . . . . .
H00A H 0.451704 0.433316 0.902572 0.019 Uiso 1 1 calc R . . . .
C00B C 0.3260(4) 0.5476(3) 0.7120(2) 0.0117(6) Uani 1 1 d . . . . .
C00C C 0.4808(4) 0.8415(4) 0.5574(2) 0.0128(6) Uani 1 1 d . . . . .
H00B H 0.488762 0.941261 0.570416 0.015 Uiso 1 1 calc R . . . .
H00C H 0.382906 0.787535 0.507906 0.015 Uiso 1 1 calc R . . . .
C00D C 0.1526(4) 0.5057(3) 0.7298(2) 0.0133(6) Uani 1 1 d . . . . .
C00E C 0.3931(4) 0.6257(3) 0.6255(2) 0.0135(6) Uani 1 1 d . . . . .
H00D H 0.485944 0.596230 0.598015 0.016 Uiso 1 1 calc R . . . .
H00E H 0.301745 0.596733 0.570431 0.016 Uiso 1 1 calc R . . . .
C00F C 0.6281(4) 0.8651(4) 0.9488(3) 0.0145(6) Uani 1 1 d . . . . .
H00F H 0.745995 0.888853 0.963533 0.017 Uiso 1 1 calc R . . . .
C00G C 0.6413(4) 0.8304(3) 0.5145(3) 0.0133(6) Uani 1 1 d . . . . .
C00H C 0.6201(4) 0.5435(4) 0.7542(3) 0.0190(7) Uani 1 1 d . . . . .
H00G H 0.682119 0.645325 0.766682 0.029 Uiso 1 1 calc GR . . . .
H00H H 0.627127 0.504581 0.683150 0.029 Uiso 1 1 calc GR . . . .
H00I H 0.669690 0.498849 0.799410 0.029 Uiso 1 1 calc GR . . . .
C00I C 0.9132(4) 0.8372(4) 0.5525(3) 0.0162(7) Uani 1 1 d . . . . .
H00J H 1.000795 0.847040 0.601723 0.019 Uiso 1 1 calc R . . . .
C00J C 0.3521(4) 0.8371(3) 0.7242(2) 0.0111(6) Uani 1 1 d . . . . .
H00K H 0.231402 0.778669 0.707201 0.013 Uiso 1 1 calc R . . . .
H00L H 0.367270 0.935489 0.718175 0.013 Uiso 1 1 calc R . . . .
C00K C 0.9410(4) 0.8140(4) 0.4504(3) 0.0191(7) Uani 1 1 d . . . . .
H00M H 1.045374 0.806877 0.429999 0.023 Uiso 1 1 calc R . . . .
C00L C 0.6625(4) 0.8086(4) 0.4107(3) 0.0166(7) Uani 1 1 d . . . . .
H00N H 0.573604 0.798714 0.362308 0.020 Uiso 1 1 calc R . . . .
C00M C 0.8156(4) 0.8015(4) 0.3787(3) 0.0180(7) Uani 1 1 d . . . . .
H00O H 0.833435 0.788247 0.308145 0.022 Uiso 1 1 calc R . . . .
C00N C 0.5209(5) 0.8343(4) 1.0262(3) 0.0177(7) Uani 1 1 d . . . . .
H00P H 0.563966 0.836602 1.092953 0.021 Uiso 1 1 calc R . . . .
C00O C 0.4040(4) 0.8302(3) 0.8315(2) 0.0114(6) Uani 1 1 d . . . . .
C00P C 0.3484(4) 0.7997(4) 1.0037(3) 0.0164(7) Uani 1 1 d . . . . .
H00Q H 0.271779 0.777714 1.055256 0.020 Uiso 1 1 calc R . . . .
C00Q C 0.0190(4) 0.5223(4) 0.6615(3) 0.0212(7) Uani 1 1 d . . . . .
H00R H -0.084798 0.439654 0.656728 0.032 Uiso 1 1 calc GR . . . .
H00S H 0.059552 0.530739 0.593490 0.032 Uiso 1 1 calc GR . . . .
H00T H -0.004331 0.607128 0.690106 0.032 Uiso 1 1 calc GR . . . .
C00R C 0.2889(4) 0.7976(4) 0.9056(3) 0.0156(7) Uani 1 1 d . . . . .
H00U H 0.171498 0.774369 0.889302 0.019 Uiso 1 1 calc R . . . .
C00S C 0.1424(5) 0.3522(4) 0.9725(3) 0.0217(8) Uani 1 1 d . . . . .
H00V H 0.076969 0.403392 1.010225 0.033 Uiso 1 1 calc GR . . . .
H00W H 0.238092 0.356339 1.016900 0.033 Uiso 1 1 calc GR . . . .
H00X H 0.069940 0.253667 0.949961 0.033 Uiso 1 1 calc GR . . . .
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'
Br Br -0.2901 2.4595 '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'
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
_geom_angle_publ_flag
Br1 Co1 Br2 106.51(2) . . ?
N2 Co1 Br2 95.08(7) . . ?
N2 Co1 Br1 158.35(7) . . ?
N1 Co1 Br2 99.96(8) . . ?
N1 Co1 Br1 100.78(8) . . ?
N1 Co1 N2 76.56(10) . . ?
N1 Co1 N3 146.25(11) . . ?
N3 Co1 Br2 100.01(8) . . ?
N3 Co1 Br1 99.25(8) . . ?
N3 Co1 N2 74.81(10) . . ?
C00C N2 Co1 98.93(18) . . ?
C00C N2 C00E 107.5(2) . . ?
C00C N2 C00J 114.9(2) . . ?
C00E N2 Co1 122.22(19) . . ?
C00J N2 Co1 100.06(18) . . ?
C00J N2 C00E 112.8(2) . . ?
C00F N1 Co1 124.9(2) . . ?
C00F N1 C00O 119.3(3) . . ?
C00O N1 Co1 115.9(2) . . ?
C00G N3 Co1 115.0(2) . . ?
C00I N3 Co1 125.9(2) . . ?
C00I N3 C00G 118.5(3) . . ?
C008 C007 H007 118.8 . . ?
C008 C007 C00D 122.3(3) . . ?
C00D C007 H007 118.8 . . ?
C007 C008 C00A 118.1(3) . . ?
C007 C008 C00S 120.3(3) . . ?
C00A C008 C00S 121.5(3) . . ?
C00A C009 C00B 119.6(3) . . ?
C00A C009 C00H 118.3(3) . . ?
C00B C009 C00H 122.1(3) . . ?
C008 C00A H00A 119.2 . . ?
C009 C00A C008 121.5(3) . . ?
C009 C00A H00A 119.2 . . ?
C009 C00B C00D 119.2(3) . . ?
C009 C00B C00E 120.0(3) . . ?
C00D C00B C00E 120.8(3) . . ?
N2 C00C H00B 110.0 . . ?
N2 C00C H00C 110.0 . . ?
N2 C00C C00G 108.7(3) . . ?
H00B C00C H00C 108.3 . . ?
C00G C00C H00B 110.0 . . ?
C00G C00C H00C 110.0 . . ?
C007 C00D C00B 118.9(3) . . ?
C007 C00D C00Q 116.9(3) . . ?
C00B C00D C00Q 124.2(3) . . ?
N2 C00E C00B 115.3(3) . . ?
N2 C00E H00D 108.5 . . ?
N2 C00E H00E 108.5 . . ?
C00B C00E H00D 108.5 . . ?
C00B C00E H00E 108.5 . . ?
H00D C00E H00E 107.5 . . ?
N1 C00F H00F 118.8 . . ?
N1 C00F C00N 122.5(3) . . ?
C00N C00F H00F 118.8 . . ?
N3 C00G C00C 115.1(3) . . ?
N3 C00G C00L 121.6(3) . . ?
C00L C00G C00C 123.3(3) . . ?
C009 C00H H00G 109.5 . . ?
C009 C00H H00H 109.5 . . ?
C009 C00H H00I 109.5 . . ?
H00G C00H H00H 109.5 . . ?
H00G C00H H00I 109.5 . . ?
H00H C00H H00I 109.5 . . ?
N3 C00I H00J 118.7 . . ?
N3 C00I C00K 122.5(3) . . ?
C00K C00I H00J 118.7 . . ?
N2 C00J H00K 109.9 . . ?
N2 C00J H00L 109.9 . . ?
N2 C00J C00O 108.8(3) . . ?
H00K C00J H00L 108.3 . . ?
C00O C00J H00K 109.9 . . ?
C00O C00J H00L 109.9 . . ?
C00I C00K H00M 120.4 . . ?
C00M C00K C00I 119.1(3) . . ?
C00M C00K H00M 120.4 . . ?
C00G C00L H00N 120.5 . . ?
C00M C00L C00G 119.0(3) . . ?
C00M C00L H00N 120.5 . . ?
C00K C00M C00L 119.2(3) . . ?
C00K C00M H00O 120.4 . . ?
C00L C00M H00O 120.4 . . ?
C00F C00N H00P 120.9 . . ?
C00F C00N C00P 118.3(3) . . ?
C00P C00N H00P 120.9 . . ?
N1 C00O C00J 115.9(3) . . ?
N1 C00O C00R 121.4(3) . . ?
C00R C00O C00J 122.7(3) . . ?
C00N C00P H00Q 120.2 . . ?
C00R C00P C00N 119.7(3) . . ?
C00R C00P H00Q 120.2 . . ?
C00D C00Q H00R 109.5 . . ?
C00D C00Q H00S 109.5 . . ?
C00D C00Q H00T 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
H00R C00Q H00T 109.5 . . ?
H00S C00Q H00T 109.5 . . ?
C00O C00R H00U 120.5 . . ?
C00P C00R C00O 118.9(3) . . ?
C00P C00R H00U 120.5 . . ?
C008 C00S H00V 109.5 . . ?
C008 C00S H00W 109.5 . . ?
C008 C00S H00X 109.5 . . ?
H00V C00S H00W 109.5 . . ?
H00V C00S H00X 109.5 . . ?
H00W C00S H00X 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Co1 2.4948(6) . ?
Br1 Co1 2.4384(6) . ?
Co1 N2 2.313(3) . ?
Co1 N1 2.063(3) . ?
Co1 N3 2.079(3) . ?
N2 C00C 1.475(4) . ?
N2 C00E 1.511(4) . ?
N2 C00J 1.478(4) . ?
N1 C00F 1.349(4) . ?
N1 C00O 1.352(4) . ?
N3 C00G 1.355(4) . ?
N3 C00I 1.345(4) . ?
C007 H007 0.9500 . ?
C007 C008 1.382(5) . ?
C007 C00D 1.387(5) . ?
C008 C00A 1.391(5) . ?
C008 C00S 1.511(5) . ?
C009 C00A 1.390(5) . ?
C009 C00B 1.402(5) . ?
C009 C00H 1.519(4) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.413(4) . ?
C00B C00E 1.512(4) . ?
C00C H00B 0.9900 . ?
C00C H00C 0.9900 . ?
C00C C00G 1.513(4) . ?
C00D C00Q 1.511(5) . ?
C00E H00D 0.9900 . ?
C00E H00E 0.9900 . ?
C00F H00F 0.9500 . ?
C00F C00N 1.385(5) . ?
C00G C00L 1.391(5) . ?
C00H H00G 0.9800 . ?
C00H H00H 0.9800 . ?
C00H H00I 0.9800 . ?
C00I H00J 0.9500 . ?
C00I C00K 1.383(5) . ?
C00J H00K 0.9900 . ?
C00J H00L 0.9900 . ?
C00J C00O 1.509(4) . ?
C00K H00M 0.9500 . ?
C00K C00M 1.376(5) . ?
C00L H00N 0.9500 . ?
C00L C00M 1.391(5) . ?
C00M H00O 0.9500 . ?
C00N H00P 0.9500 . ?
C00N C00P 1.392(5) . ?
C00O C00R 1.393(4) . ?
C00P H00Q 0.9500 . ?
C00P C00R 1.389(5) . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00Q H00T 0.9800 . ?
C00R H00U 0.9500 . ?
C00S H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
