#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:43:40 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707349.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_7707349
loop_
_publ_author_name
'Wang, Kuiyuan'
'Prior, Timothy J.'
'Hughes, David L.'
'Arbaoui, Abdessamad'
'Redshaw, Carl'
_publ_section_title
;
 Coordination chemistry of [2 + 2] Schiff-base macrocycles derived from
 the dianilines
 [(2-NH₂C₆H₄)₂X] (X =
 CH₂CH₂, O): structural studies and ROP capability
 towards cyclic esters.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8057
_journal_page_last               8069
_journal_paper_doi               10.1039/d1dt00711d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
; 
 C28 H32 Br2 Co2 N2 O6, 2(C2 H3 N)
;
_chemical_formula_sum            'C32 H38 Br2 Co2 N4 O6'
_chemical_formula_weight         852.34
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                101.186(3)
_cell_angle_beta                 102.715(4)
_cell_angle_gamma                97.208(4)
_cell_formula_units_Z            1
_cell_length_a                   8.4718(5)
_cell_length_b                   9.2109(3)
_cell_length_c                   12.2495(5)
_cell_measurement_reflns_used    11855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.9340
_cell_measurement_theta_min      6.9150
_cell_volume                     900.47(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15481
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         6.924
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    10.197
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.42302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0422
_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)+(0.0862P)²+0.4055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3152
_reflns_number_total             3240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00711d2.cif
_cod_data_source_block           FeROP10
_cod_depositor_comments
'Adding full bibliography for 7707347--7707359.cif.'
_cod_database_code               7707349
_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.
;
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
C1 C 0.3825(3) 0.1073(3) 0.3217(2) 0.0210(6) Uani 1 1 d . . . . .
C2 C 0.3501(4) 0.2565(3) 0.3342(2) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.2970(4) 0.3156(3) 0.2363(3) 0.0241(6) Uani 1 1 d . . . . .
H3 H 0.2739(10) 0.417(4) 0.2475(5) 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2772(3) 0.2342(3) 0.1256(2) 0.0237(6) Uani 1 1 d . . . . .
C5 C 0.3040(4) 0.0868(3) 0.1139(2) 0.0235(6) Uani 1 1 d . . . . .
H5 H 0.2883(8) 0.032(3) 0.045(3) 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3548(3) 0.0216(3) 0.2070(2) 0.0227(6) Uani 1 1 d . . . . .
C7 C 0.3604(4) 0.3564(3) 0.4434(3) 0.0264(6) Uani 1 1 d . . . . .
H7 H 0.3255(17) 0.442(4) 0.4397(3) 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3705(4) -0.1350(3) 0.1762(2) 0.0248(6) Uani 1 1 d . . . . .
H8 H 0.3431(11) -0.1813(18) 0.092(3) 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2193(4) 0.2961(3) 0.0177(2) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.2166(4) 0.4637(4) 0.0495(3) 0.0338(7) Uani 1 1 d . . . . .
H10A H 0.190594 0.501496 -0.020627 0.051 Uiso 1 1 calc R U . . .
H10B H 0.324632 0.516693 0.097500 0.051 Uiso 1 1 calc R U . . .
H10C H 0.132949 0.480921 0.092227 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3387(4) 0.2710(4) -0.0596(3) 0.0352(7) Uani 1 1 d . . . . .
H11A H 0.336648 0.162974 -0.085105 0.053 Uiso 1 1 calc R U . . .
H11B H 0.450275 0.320510 -0.016216 0.053 Uiso 1 1 calc R U . . .
H11C H 0.305221 0.313521 -0.126737 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0475(4) 0.2113(4) -0.0484(3) 0.0343(7) Uani 1 1 d . . . . .
H12A H -0.028844 0.225864 0.000717 0.051 Uiso 1 1 calc R U . . .
H12B H 0.050668 0.103843 -0.071250 0.051 Uiso 1 1 calc R U . . .
H12C H 0.010424 0.249675 -0.117195 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1633(4) 0.0267(4) 0.6334(3) 0.0288(7) Uani 1 1 d . . . . .
C14 C 0.0120(4) -0.0490(4) 0.6499(3) 0.0359(7) Uani 1 1 d . . . . .
H14A H -0.072811 0.013817 0.639141 0.054 Uiso 1 1 calc R U . . .
H14B H 0.031887 -0.066054 0.727955 0.054 Uiso 1 1 calc R U . . .
H14C H -0.024971 -0.145652 0.593931 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2418(5) 0.6917(4) 0.7888(3) 0.0384(8) Uani 1 1 d . . . . .
C16 C 0.2275(6) 0.5607(5) 0.6970(3) 0.0499(10) Uani 1 1 d . . . . .
H16A H 0.220579 0.591785 0.624249 0.075 Uiso 1 1 calc R U . . .
H16B H 0.128135 0.489197 0.690661 0.075 Uiso 1 1 calc R U . . .
H16C H 0.324107 0.512732 0.714254 0.075 Uiso 1 1 calc R U . . .
N1 N 0.2788(3) 0.0840(3) 0.6169(2) 0.0319(6) Uani 1 1 d . . . . .
N2 N 0.2529(5) 0.7955(4) 0.8598(3) 0.0514(8) Uani 1 1 d . . . . .
O1 O 0.4117(3) 0.3374(2) 0.54118(18) 0.0293(5) Uani 1 1 d . . . . .
O2 O 0.4301(3) 0.0509(2) 0.41093(17) 0.0238(4) Uani 1 1 d . . . . .
O3 O 0.4130(3) -0.2183(2) 0.24008(17) 0.0266(5) Uani 1 1 d . . . . .
Co1 Co 0.51267(6) 0.15852(5) 0.58396(4) 0.02263(17) Uani 1 1 d . . . . .
Br1 Br 0.80097(4) 0.28187(3) 0.58025(3) 0.03217(16) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
O2 C1 C2 121.5(2) . . ?
O2 C1 C6 122.1(3) . . ?
C2 C1 C6 116.4(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C7 115.0(3) . . ?
C1 C2 C7 124.2(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C9 123.4(3) . . ?
C5 C4 C9 120.1(3) . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C8 115.0(3) . . ?
C1 C6 C8 124.8(3) . . ?
O1 C7 C2 128.5(3) . . ?
O1 C7 H7 115.8 . . ?
C2 C7 H7 115.8 . . ?
O3 C8 C6 128.5(3) . . ?
O3 C8 H8 115.8 . . ?
C6 C8 H8 115.8 . . ?
C10 C9 C12 109.8(3) . . ?
C10 C9 C11 108.3(3) . . ?
C12 C9 C11 109.1(3) . . ?
C10 C9 C4 111.5(2) . . ?
C12 C9 C4 109.1(2) . . ?
C11 C9 C4 109.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 177.9(3) . . ?
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 . . ?
N2 C15 C16 179.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 N1 Co1 170.7(3) . . ?
C7 O1 Co1 126.9(2) . . ?
C1 O2 Co1 128.96(18) . 2_656 ?
C1 O2 Co1 129.47(18) . . ?
Co1 O2 Co1 100.59(9) 2_656 . ?
C8 O3 Co1 126.12(19) . 2_656 ?
O3 Co1 O1 103.56(8) 2_656 . ?
O3 Co1 O2 89.21(8) 2_656 2_656 ?
O1 Co1 O2 165.27(9) . 2_656 ?
O3 Co1 O2 167.60(8) 2_656 . ?
O1 Co1 O2 87.17(8) . . ?
O2 Co1 O2 79.41(9) 2_656 . ?
O3 Co1 N1 82.70(9) 2_656 . ?
O1 Co1 N1 85.64(10) . . ?
O2 Co1 N1 88.78(10) 2_656 . ?
O2 Co1 N1 92.07(9) . . ?
O3 Co1 Br1 87.99(6) 2_656 . ?
O1 Co1 Br1 91.88(7) . . ?
O2 Co1 Br1 95.94(6) 2_656 . ?
O2 Co1 Br1 97.99(6) . . ?
N1 Co1 Br1 169.51(8) . . ?
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
C1 O2 1.306(3) . ?
C1 C2 1.421(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.420(4) . ?
C2 C7 1.447(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.96(4) . ?
C4 C5 1.390(4) . ?
C4 C9 1.546(4) . ?
C5 C6 1.400(4) . ?
C5 H5 0.87(4) . ?
C6 C8 1.449(4) . ?
C7 O1 1.235(4) . ?
C7 H7 0.88(4) . ?
C8 O3 1.229(4) . ?
C8 H8 1.00(4) . ?
C9 C10 1.522(4) . ?
C9 C12 1.529(5) . ?
C9 C11 1.539(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.129(4) . ?
C13 C14 1.454(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.140(5) . ?
C15 C16 1.453(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 Co1 2.163(3) . ?
O1 Co1 2.052(2) . ?
O2 Co1 2.056(2) 2_656 ?
O2 Co1 2.079(2) . ?
O3 Co1 2.050(2) 2_656 ?
Co1 Br1 2.5751(6) . ?
