#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:28:21 +0300 (Tue, 05 May 2020) $
#$Revision: 251656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703774.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_7703774
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 Cl2 N3 Zn'
_chemical_formula_sum            'C22 H25 Cl2 N3 Zn'
_chemical_formula_weight         467.72
_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             2019-08-29
_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                98.325(5)
_cell_angle_beta                 92.150(5)
_cell_angle_gamma                110.353(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3183(14)
_cell_length_b                   10.3241(18)
_cell_length_c                   13.067(2)
_cell_measurement_reflns_used    8434
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.43
_cell_volume                     1036.4(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0766
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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            15060
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.134
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4636
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0980 after correction.
The Ratio of minimum to maximum transmission is 0.6217.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0664
_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)+(0.1275P)²+0.5552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4319
_reflns_number_total             5151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00315h2.cif
_cod_data_source_block           ZnCl
_cod_depositor_comments
'Adding full bibliography for 7703772--7703776.cif.'
_cod_original_cell_volume        1036.3(3)
_cod_database_code               7703774
_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   0.971
_shelx_estimated_absorpt_t_min   0.971
_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. Uiso/Uaniso restraints and constraints
Uanis(N006) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(N005) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C009) = Uanis(C00L)
3.a Secondary CH2 refined with riding coordinates:
 C00F(H00a,H00b), C00J(H00h,H00j), C00Q(H00s,H00t)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00q), C00P(H00r), C00R(H00u)
3.c Idealised Me refined as rotating group:
 C00H(H00c,H00d,H00f), C00N(H00n,H00o,H00p), 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
Zn01 Zn 0.26016(5) 0.07138(4) 0.26090(3) 0.01193(16) Uani 1 1 d . . . . .
Cl02 Cl 0.28350(11) -0.13947(9) 0.27949(7) 0.0146(2) Uani 1 1 d . . . . .
Cl03 Cl 0.00092(12) 0.05049(12) 0.18342(7) 0.0226(2) Uani 1 1 d . . . . .
N004 N 0.2314(4) 0.1477(3) 0.4136(2) 0.0127(6) Uani 1 1 d . . . . .
N005 N 0.4201(4) 0.1307(3) 0.1459(2) 0.0121(6) Uani 1 1 d . U . . .
N006 N 0.5543(4) 0.2210(3) 0.3507(2) 0.0098(6) Uani 1 1 d . U . . .
C007 C 0.6893(5) 0.4533(4) 0.2917(3) 0.0104(7) Uani 1 1 d . . . . .
C008 C 0.9157(5) 0.5593(4) 0.1855(3) 0.0144(7) Uani 1 1 d . . . . .
H008 H 1.033184 0.586359 0.171899 0.017 Uiso 1 1 calc R . . . .
C009 C 0.5913(5) 0.1683(4) 0.1669(3) 0.0125(5) Uani 1 1 d . . . . .
C00A C 0.3608(5) 0.1675(4) 0.4867(3) 0.0124(7) Uani 1 1 d . . . . .
C00B C 0.8647(5) 0.4970(4) 0.2729(3) 0.0132(7) Uani 1 1 d . . . . .
C00C C 0.8001(5) 0.5825(4) 0.1185(3) 0.0144(7) Uani 1 1 d . . . . .
C00D C 0.5735(5) 0.4833(4) 0.2269(3) 0.0131(7) Uani 1 1 d . . . . .
C00E C 0.3421(5) 0.1939(4) 0.5913(3) 0.0141(7) Uani 1 1 d . . . . .
H00E H 0.434270 0.207316 0.641658 0.017 Uiso 1 1 calc R . . . .
C00F C 0.6278(5) 0.3767(4) 0.3811(3) 0.0136(7) Uani 1 1 d . . . . .
H00A H 0.725725 0.401835 0.434768 0.016 Uiso 1 1 calc R . . . .
H00B H 0.538961 0.408983 0.412579 0.016 Uiso 1 1 calc R . . . .
C00G C 0.6294(5) 0.5467(4) 0.1410(3) 0.0148(7) Uani 1 1 d . . . . .
H00G H 0.549602 0.565773 0.097107 0.018 Uiso 1 1 calc R . . . .
C00H C 0.3867(5) 0.4515(4) 0.2498(3) 0.0181(8) Uani 1 1 d . . . . .
H00C H 0.326021 0.349744 0.238769 0.027 Uiso 1 1 calc GR . . . .
H00D H 0.331085 0.492966 0.203213 0.027 Uiso 1 1 calc GR . . . .
H00F H 0.382872 0.491179 0.322058 0.027 Uiso 1 1 calc GR . . . .
C00I C 0.3578(5) 0.1262(4) 0.0477(3) 0.0151(7) Uani 1 1 d . . . . .
H00I H 0.236991 0.099222 0.032279 0.018 Uiso 1 1 calc R . . . .
C00J C 0.6515(5) 0.1641(4) 0.2768(3) 0.0127(7) Uani 1 1 d . . . . .
H00H H 0.633905 0.066286 0.284591 0.015 Uiso 1 1 calc R . . . .
H00J H 0.776001 0.220129 0.291527 0.015 Uiso 1 1 calc R . . . .
C00K C 0.0823(5) 0.1559(4) 0.4439(3) 0.0159(7) Uani 1 1 d . . . . .
H00K H -0.008576 0.141869 0.392351 0.019 Uiso 1 1 calc R . . . .
C00L C 0.7048(5) 0.2025(4) 0.0916(3) 0.0125(5) Uani 1 1 d . . . . .
H00L H 0.825111 0.227815 0.108304 0.015 Uiso 1 1 calc R . . . .
C00M C 0.1860(5) 0.2007(4) 0.6220(3) 0.0187(8) Uani 1 1 d . . . . .
H00M H 0.169754 0.216404 0.693708 0.022 Uiso 1 1 calc R . . . .
C00N C 0.8611(6) 0.6517(4) 0.0254(3) 0.0214(8) Uani 1 1 d . . . . .
H00N H 0.933742 0.750027 0.049077 0.032 Uiso 1 1 calc GR . . . .
H00O H 0.761230 0.646652 -0.019421 0.032 Uiso 1 1 calc GR . . . .
H00P H 0.927700 0.603063 -0.013706 0.032 Uiso 1 1 calc GR . . . .
C00O C 0.0562(5) 0.1843(4) 0.5478(3) 0.0182(8) Uani 1 1 d . . . . .
H00Q H -0.049354 0.192258 0.567160 0.022 Uiso 1 1 calc R . . . .
C00P C 0.6402(5) 0.1992(4) -0.0083(3) 0.0167(8) Uani 1 1 d . . . . .
H00R H 0.715542 0.223763 -0.060966 0.020 Uiso 1 1 calc R . . . .
C00Q C 0.5256(5) 0.1582(4) 0.4452(3) 0.0120(7) Uani 1 1 d . . . . .
H00S H 0.624283 0.208448 0.498235 0.014 Uiso 1 1 calc R . . . .
H00T H 0.515858 0.058891 0.429412 0.014 Uiso 1 1 calc R . . . .
C00R C 0.4633(6) 0.1594(4) -0.0302(3) 0.0184(8) Uani 1 1 d . . . . .
H00U H 0.415825 0.155246 -0.098452 0.022 Uiso 1 1 calc R . . . .
C00S C 1.0034(5) 0.4822(5) 0.3421(3) 0.0251(9) Uani 1 1 d . . . . .
H00V H 0.971389 0.485405 0.413562 0.038 Uiso 1 1 calc GR . . . .
H00W H 1.112240 0.559170 0.339705 0.038 Uiso 1 1 calc GR . . . .
H00X H 1.017048 0.392544 0.318126 0.038 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'
Cl Cl 0.1484 0.1585 '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
Cl02 Zn01 N006 95.63(7) . . ?
Cl03 Zn01 Cl02 113.67(4) . . ?
Cl03 Zn01 N006 150.60(7) . . ?
N004 Zn01 Cl02 101.08(8) . . ?
N004 Zn01 Cl03 99.32(9) . . ?
N004 Zn01 N006 71.47(11) . . ?
N005 Zn01 Cl02 101.82(8) . . ?
N005 Zn01 Cl03 101.67(9) . . ?
N005 Zn01 N004 139.26(12) . . ?
N005 Zn01 N006 73.12(11) . . ?
C00A N004 Zn01 117.2(2) . . ?
C00K N004 Zn01 122.9(3) . . ?
C00K N004 C00A 119.0(3) . . ?
C009 N005 Zn01 119.4(2) . . ?
C009 N005 C00I 118.5(3) . . ?
C00I N005 Zn01 122.0(3) . . ?
C00F N006 Zn01 128.0(2) . . ?
C00J N006 Zn01 95.8(2) . . ?
C00J N006 C00F 114.0(3) . . ?
C00Q N006 Zn01 94.3(2) . . ?
C00Q N006 C00F 108.7(3) . . ?
C00Q N006 C00J 114.8(3) . . ?
C00B C007 C00F 120.4(3) . . ?
C00D C007 C00B 119.0(3) . . ?
C00D C007 C00F 120.5(3) . . ?
C00B C008 H008 119.1 . . ?
C00C C008 H008 119.1 . . ?
C00C C008 C00B 121.9(3) . . ?
N005 C009 C00J 115.7(3) . . ?
N005 C009 C00L 122.2(3) . . ?
C00L C009 C00J 122.1(3) . . ?
N004 C00A C00E 121.5(3) . . ?
N004 C00A C00Q 115.3(3) . . ?
C00E C00A C00Q 123.2(3) . . ?
C007 C00B C00S 124.0(3) . . ?
C008 C00B C007 119.1(3) . . ?
C008 C00B C00S 116.9(3) . . ?
C008 C00C C00G 118.6(3) . . ?
C008 C00C C00N 120.2(4) . . ?
C00G C00C C00N 121.1(4) . . ?
C007 C00D C00H 121.3(3) . . ?
C00G C00D C007 120.1(3) . . ?
C00G C00D C00H 118.6(3) . . ?
C00A C00E H00E 120.4 . . ?
C00A C00E C00M 119.1(4) . . ?
C00M C00E H00E 120.4 . . ?
N006 C00F C007 113.8(3) . . ?
N006 C00F H00A 108.8 . . ?
N006 C00F H00B 108.8 . . ?
C007 C00F H00A 108.8 . . ?
C007 C00F H00B 108.8 . . ?
H00A C00F H00B 107.7 . . ?
C00C C00G C00D 121.0(3) . . ?
C00C C00G H00G 119.5 . . ?
C00D C00G H00G 119.5 . . ?
C00D C00H H00C 109.5 . . ?
C00D C00H H00D 109.5 . . ?
C00D C00H H00F 109.5 . . ?
H00C C00H H00D 109.5 . . ?
H00C C00H H00F 109.5 . . ?
H00D C00H H00F 109.5 . . ?
N005 C00I H00I 118.9 . . ?
N005 C00I C00R 122.3(4) . . ?
C00R C00I H00I 118.9 . . ?
N006 C00J C009 109.8(3) . . ?
N006 C00J H00H 109.7 . . ?
N006 C00J H00J 109.7 . . ?
C009 C00J H00H 109.7 . . ?
C009 C00J H00J 109.7 . . ?
H00H C00J H00J 108.2 . . ?
N004 C00K H00K 118.8 . . ?
N004 C00K C00O 122.3(4) . . ?
C00O C00K H00K 118.8 . . ?
C009 C00L H00L 120.5 . . ?
C00P C00L C009 119.0(4) . . ?
C00P C00L H00L 120.5 . . ?
C00E C00M H00M 120.3 . . ?
C00O C00M C00E 119.4(3) . . ?
C00O C00M H00M 120.3 . . ?
C00C C00N H00N 109.5 . . ?
C00C C00N H00O 109.5 . . ?
C00C C00N H00P 109.5 . . ?
H00N C00N H00O 109.5 . . ?
H00N C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
C00K C00O H00Q 120.7 . . ?
C00M C00O C00K 118.7(3) . . ?
C00M C00O H00Q 120.7 . . ?
C00L C00P H00R 120.6 . . ?
C00L C00P C00R 118.8(3) . . ?
C00R C00P H00R 120.6 . . ?
N006 C00Q C00A 109.2(3) . . ?
N006 C00Q H00S 109.8 . . ?
N006 C00Q H00T 109.8 . . ?
C00A C00Q H00S 109.8 . . ?
C00A C00Q H00T 109.8 . . ?
H00S C00Q H00T 108.3 . . ?
C00I C00R C00P 119.3(4) . . ?
C00I C00R H00U 120.4 . . ?
C00P C00R H00U 120.4 . . ?
C00B C00S H00V 109.5 . . ?
C00B C00S H00W 109.5 . . ?
C00B 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
Zn01 Cl02 2.2977(10) . ?
Zn01 Cl03 2.2740(10) . ?
Zn01 N004 2.091(3) . ?
Zn01 N005 2.063(3) . ?
Zn01 N006 2.526(3) . ?
N004 C00A 1.351(5) . ?
N004 C00K 1.342(5) . ?
N005 C009 1.345(5) . ?
N005 C00I 1.353(5) . ?
N006 C00F 1.493(4) . ?
N006 C00J 1.468(4) . ?
N006 C00Q 1.465(4) . ?
C007 C00B 1.413(5) . ?
C007 C00D 1.400(5) . ?
C007 C00F 1.511(5) . ?
C008 H008 0.9500 . ?
C008 C00B 1.398(5) . ?
C008 C00C 1.381(5) . ?
C009 C00J 1.515(5) . ?
C009 C00L 1.387(5) . ?
C00A C00E 1.380(5) . ?
C00A C00Q 1.522(5) . ?
C00B C00S 1.502(5) . ?
C00C C00G 1.392(5) . ?
C00C C00N 1.514(5) . ?
C00D C00G 1.395(5) . ?
C00D C00H 1.523(5) . ?
C00E H00E 0.9500 . ?
C00E C00M 1.395(5) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00G H00G 0.9500 . ?
C00H H00C 0.9800 . ?
C00H H00D 0.9800 . ?
C00H H00F 0.9800 . ?
C00I H00I 0.9500 . ?
C00I C00R 1.373(5) . ?
C00J H00H 0.9900 . ?
C00J H00J 0.9900 . ?
C00K H00K 0.9500 . ?
C00K C00O 1.389(5) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.384(5) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.372(6) . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00O H00Q 0.9500 . ?
C00P H00R 0.9500 . ?
C00P C00R 1.390(6) . ?
C00Q H00S 0.9900 . ?
C00Q H00T 0.9900 . ?
C00R H00U 0.9500 . ?
C00S H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
