#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:28:21 +0300 (Tue, 05 May 2020) $
#$Revision: 251656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703775.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_7703775
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 N3 Zn'
_chemical_formula_sum            'C22 H25 Br2 N3 Zn'
_chemical_formula_weight         556.64
_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     iterative
_audit_creation_date             2019-02-11
_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                98.374(2)
_cell_angle_beta                 90.925(2)
_cell_angle_gamma                109.403(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4626(5)
_cell_length_b                   10.2744(6)
_cell_length_c                   13.2348(7)
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.43
_cell_volume                     1071.24(11)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0653
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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            16819
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.429
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1553 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.3874.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0389
_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)+(0.0246P)²+2.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4325
_reflns_number_total             5317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00315h2.cif
_cod_data_source_block           ZnBr
_cod_depositor_comments
'Adding full bibliography for 7703772--7703776.cif.'
_cod_database_code               7703775
_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   0.909
_shelx_estimated_absorpt_t_min   0.909
_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:
 C008(H00A,H00B), C009(H00C,H00D), C00M(H00M,H00N)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00E), C00C(H00F), C00D(H00G), C00E(H00H), C00F(H00I), C00G(H00J),
 C00J(H00K), C00L(H00L), C00N(H00O), C00P(H00P)
2.c Idealised Me refined as rotating group:
 C00Q(H00Q,H00R,H00S), C00R(H00T,H00U,H00V), C00S(H00W,H00X,H00Y)
;
_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
Br01 Br 0.28888(4) 0.34558(4) 0.27881(3) 0.01348(9) Uani 1 1 d . . . . .
Br02 Br -0.00186(5) 0.54419(4) 0.17883(3) 0.02140(11) Uani 1 1 d . . . . .
Zn03 Zn 0.26660(5) 0.57251(4) 0.26123(3) 0.01162(10) Uani 1 1 d . . . . .
N004 N 0.2305(4) 0.6463(3) 0.4120(2) 0.0128(6) Uani 1 1 d . . . . .
N005 N 0.4267(4) 0.6321(3) 0.1473(2) 0.0114(6) Uani 1 1 d . . . . .
N006 N 0.5486(4) 0.7199(3) 0.3499(2) 0.0103(6) Uani 1 1 d . . . . .
C007 C 0.3547(5) 0.6681(3) 0.4841(3) 0.0117(7) Uani 1 1 d . . . . .
C008 C 0.6470(4) 0.6623(4) 0.2772(3) 0.0109(7) Uani 1 1 d . . . . .
H00A H 0.629629 0.564220 0.284914 0.013 Uiso 1 1 calc R . . . .
H00B H 0.767956 0.716797 0.291826 0.013 Uiso 1 1 calc R . . . .
C009 C 0.5174(4) 0.6567(4) 0.4431(3) 0.0126(7) Uani 1 1 d . . . . .
H00C H 0.611769 0.705408 0.495168 0.015 Uiso 1 1 calc R . . . .
H00D H 0.508490 0.557180 0.427691 0.015 Uiso 1 1 calc R . . . .
C00A C 0.5935(4) 0.6682(3) 0.1693(3) 0.0105(7) Uani 1 1 d . . . . .
C00B C 0.0540(5) 0.6850(4) 0.5436(3) 0.0180(8) Uani 1 1 d . . . . .
H00E H -0.050936 0.692419 0.562289 0.022 Uiso 1 1 calc R . . . .
C00C C 0.0832(5) 0.6559(4) 0.4422(3) 0.0155(8) Uani 1 1 d . . . . .
H00F H -0.004123 0.642048 0.391526 0.019 Uiso 1 1 calc R . . . .
C00D C 0.3323(5) 0.6952(4) 0.5871(3) 0.0160(8) Uani 1 1 d . . . . .
H00G H 0.420824 0.708337 0.636753 0.019 Uiso 1 1 calc R . . . .
C00E C 0.3699(5) 0.6292(4) 0.0509(3) 0.0141(7) Uani 1 1 d . . . . .
H00H H 0.252208 0.601562 0.035396 0.017 Uiso 1 1 calc R . . . .
C00F C 0.9031(5) 1.0542(4) 0.1842(3) 0.0141(7) Uani 1 1 d . . . . .
H00I H 1.018182 1.079969 0.170071 0.017 Uiso 1 1 calc R . . . .
C00G C 0.4759(5) 0.6648(4) -0.0255(3) 0.0169(8) Uani 1 1 d . . . . .
H00J H 0.432331 0.662937 -0.092528 0.020 Uiso 1 1 calc R . . . .
C00H C 0.6817(4) 0.9524(3) 0.2908(3) 0.0119(7) Uani 1 1 d . . . . .
C00I C 0.7929(5) 1.0797(3) 0.1185(3) 0.0138(7) Uani 1 1 d . . . . .
C00J C 0.7078(5) 0.7047(4) 0.0952(3) 0.0142(7) Uani 1 1 d . . . . .
H00K H 0.824831 0.729942 0.111885 0.017 Uiso 1 1 calc R . . . .
C00K C 0.5692(5) 0.9846(4) 0.2276(3) 0.0138(7) Uani 1 1 d . . . . .
C00L C 0.6487(5) 0.7039(4) -0.0034(3) 0.0161(8) Uani 1 1 d . . . . .
H00L H 0.724659 0.729491 -0.054958 0.019 Uiso 1 1 calc R . . . .
C00M C 0.6184(5) 0.8756(3) 0.3793(3) 0.0131(7) Uani 1 1 d . . . . .
H00M H 0.711929 0.899667 0.432251 0.016 Uiso 1 1 calc R . . . .
H00N H 0.529917 0.908667 0.410120 0.016 Uiso 1 1 calc R . . . .
C00N C 0.1790(5) 0.7032(4) 0.6172(3) 0.0183(8) Uani 1 1 d . . . . .
H00O H 0.160831 0.720931 0.687783 0.022 Uiso 1 1 calc R . . . .
C00O C 0.8530(4) 0.9926(4) 0.2702(3) 0.0132(7) Uani 1 1 d . . . . .
C00P C 0.6260(5) 1.0461(4) 0.1425(3) 0.0159(8) Uani 1 1 d . . . . .
H00P H 0.548950 1.065867 0.099311 0.019 Uiso 1 1 calc R . . . .
C00Q C 0.3873(5) 0.9556(4) 0.2507(3) 0.0187(8) Uani 1 1 d . . . . .
H00Q H 0.329469 0.854470 0.243224 0.028 Uiso 1 1 calc GR . . . .
H00R H 0.333053 0.994762 0.202792 0.028 Uiso 1 1 calc GR . . . .
H00S H 0.381419 0.998947 0.320906 0.028 Uiso 1 1 calc GR . . . .
C00R C 0.8548(5) 1.1463(4) 0.0263(3) 0.0215(9) Uani 1 1 d . . . . .
H00T H 0.922089 1.244863 0.048216 0.032 Uiso 1 1 calc GR . . . .
H00U H 0.758678 1.139493 -0.019012 0.032 Uiso 1 1 calc GR . . . .
H00V H 0.924084 1.097885 -0.010561 0.032 Uiso 1 1 calc GR . . . .
C00S C 0.9870(5) 0.9750(4) 0.3381(3) 0.0219(9) Uani 1 1 d . . . . .
H00W H 1.009399 0.889575 0.310213 0.033 Uiso 1 1 calc GR . . . .
H00X H 0.948490 0.968165 0.407192 0.033 Uiso 1 1 calc GR . . . .
H00Y H 1.090131 1.055748 0.340990 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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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
Br01 Zn03 N006 96.71(7) . . ?
Br02 Zn03 Br01 110.79(2) . . ?
Br02 Zn03 N006 152.42(7) . . ?
N004 Zn03 Br01 101.26(8) . . ?
N004 Zn03 Br02 100.10(9) . . ?
N004 Zn03 N006 71.52(11) . . ?
N005 Zn03 Br01 101.93(8) . . ?
N005 Zn03 Br02 101.76(9) . . ?
N005 Zn03 N004 139.75(12) . . ?
N005 Zn03 N006 73.47(11) . . ?
C007 N004 Zn03 117.7(2) . . ?
C00C N004 Zn03 123.3(3) . . ?
C00C N004 C007 118.4(3) . . ?
C00A N005 Zn03 118.5(2) . . ?
C00E N005 Zn03 122.3(2) . . ?
C00E N005 C00A 119.1(3) . . ?
C008 N006 Zn03 95.35(19) . . ?
C008 N006 C00M 114.0(3) . . ?
C009 N006 Zn03 94.3(2) . . ?
C009 N006 C008 114.7(3) . . ?
C009 N006 C00M 108.9(3) . . ?
C00M N006 Zn03 128.3(2) . . ?
N004 C007 C009 114.9(3) . . ?
N004 C007 C00D 121.7(3) . . ?
C00D C007 C009 123.4(3) . . ?
N006 C008 H00A 109.7 . . ?
N006 C008 H00B 109.7 . . ?
N006 C008 C00A 109.9(3) . . ?
H00A C008 H00B 108.2 . . ?
C00A C008 H00A 109.7 . . ?
C00A C008 H00B 109.7 . . ?
N006 C009 C007 109.1(3) . . ?
N006 C009 H00C 109.9 . . ?
N006 C009 H00D 109.9 . . ?
C007 C009 H00C 109.9 . . ?
C007 C009 H00D 109.9 . . ?
H00C C009 H00D 108.3 . . ?
N005 C00A C008 116.1(3) . . ?
N005 C00A C00J 121.4(3) . . ?
C00J C00A C008 122.5(3) . . ?
C00C C00B H00E 120.5 . . ?
C00N C00B H00E 120.5 . . ?
C00N C00B C00C 118.9(4) . . ?
N004 C00C C00B 122.6(4) . . ?
N004 C00C H00F 118.7 . . ?
C00B C00C H00F 118.7 . . ?
C007 C00D H00G 120.4 . . ?
C007 C00D C00N 119.2(4) . . ?
C00N C00D H00G 120.4 . . ?
N005 C00E H00H 118.8 . . ?
N005 C00E C00G 122.3(4) . . ?
C00G C00E H00H 118.8 . . ?
C00I C00F H00I 118.6 . . ?
C00I C00F C00O 122.7(3) . . ?
C00O C00F H00I 118.6 . . ?
C00E C00G H00J 120.5 . . ?
C00E C00G C00L 119.0(4) . . ?
C00L C00G H00J 120.5 . . ?
C00K C00H C00M 119.9(3) . . ?
C00K C00H C00O 119.1(3) . . ?
C00O C00H C00M 121.0(3) . . ?
C00F C00I C00P 117.9(3) . . ?
C00F C00I C00R 120.2(3) . . ?
C00P C00I C00R 121.9(4) . . ?
C00A C00J H00K 120.4 . . ?
C00L C00J C00A 119.2(4) . . ?
C00L C00J H00K 120.4 . . ?
C00H C00K C00Q 121.7(3) . . ?
C00P C00K C00H 119.5(3) . . ?
C00P C00K C00Q 118.8(4) . . ?
C00G C00L H00L 120.5 . . ?
C00J C00L C00G 118.9(3) . . ?
C00J C00L H00L 120.5 . . ?
N006 C00M C00H 113.9(3) . . ?
N006 C00M H00M 108.8 . . ?
N006 C00M H00N 108.8 . . ?
C00H C00M H00M 108.8 . . ?
C00H C00M H00N 108.8 . . ?
H00M C00M H00N 107.7 . . ?
C00B C00N C00D 119.0(4) . . ?
C00B C00N H00O 120.5 . . ?
C00D C00N H00O 120.5 . . ?
C00F C00O C00H 118.8(4) . . ?
C00F C00O C00S 117.6(3) . . ?
C00H C00O C00S 123.6(3) . . ?
C00I C00P H00P 119.1 . . ?
C00K C00P C00I 121.8(4) . . ?
C00K C00P H00P 119.1 . . ?
C00K C00Q H00Q 109.5 . . ?
C00K C00Q H00R 109.5 . . ?
C00K C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
C00I C00R H00T 109.5 . . ?
C00I C00R H00U 109.5 . . ?
C00I C00R H00V 109.5 . . ?
H00T C00R H00U 109.5 . . ?
H00T C00R H00V 109.5 . . ?
H00U C00R H00V 109.5 . . ?
C00O C00S H00W 109.5 . . ?
C00O C00S H00X 109.5 . . ?
C00O C00S H00Y 109.5 . . ?
H00W C00S H00X 109.5 . . ?
H00W C00S H00Y 109.5 . . ?
H00X C00S H00Y 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
Br01 Zn03 2.4442(5) . ?
Br02 Zn03 2.4133(6) . ?
Zn03 N004 2.093(3) . ?
Zn03 N005 2.066(3) . ?
Zn03 N006 2.521(3) . ?
N004 C007 1.348(5) . ?
N004 C00C 1.345(5) . ?
N005 C00A 1.350(5) . ?
N005 C00E 1.349(5) . ?
N006 C008 1.469(4) . ?
N006 C009 1.463(4) . ?
N006 C00M 1.498(4) . ?
C007 C009 1.522(5) . ?
C007 C00D 1.379(5) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C00A 1.507(5) . ?
C009 H00C 0.9900 . ?
C009 H00D 0.9900 . ?
C00A C00J 1.391(5) . ?
C00B H00E 0.9500 . ?
C00B C00C 1.376(5) . ?
C00B C00N 1.374(6) . ?
C00C H00F 0.9500 . ?
C00D H00G 0.9500 . ?
C00D C00N 1.388(5) . ?
C00E H00H 0.9500 . ?
C00E C00G 1.371(5) . ?
C00F H00I 0.9500 . ?
C00F C00I 1.377(5) . ?
C00F C00O 1.387(5) . ?
C00G H00J 0.9500 . ?
C00G C00L 1.396(6) . ?
C00H C00K 1.408(5) . ?
C00H C00M 1.513(5) . ?
C00H C00O 1.412(5) . ?
C00I C00P 1.392(5) . ?
C00I C00R 1.503(5) . ?
C00J H00K 0.9500 . ?
C00J C00L 1.387(5) . ?
C00K C00P 1.386(5) . ?
C00K C00Q 1.513(5) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9900 . ?
C00M H00N 0.9900 . ?
C00N H00O 0.9500 . ?
C00O C00S 1.508(5) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00Q H00S 0.9800 . ?
C00R H00T 0.9800 . ?
C00R H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
