#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:52:22 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707825.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_7707825
loop_
_publ_author_name
'Zivkovic, Kristina'
'Baldauf, Lilia M.'
'Cryder, Jessica L.'
'Villaseñor, Alexa'
'Reyes, Valeria'
'Bernier, Lauren E.'
'Thomas, Theresa J.'
'O'Toole, Maxwell'
'Fulton, Kayleen'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Daley, Christopher J. A.'
_publ_section_title
;
 Chiral tridentate bis(oxazol-2-ylimino) isoindoline-based pincer ligands:
 isolation and characterization via deligation from in situ
 prepared Cd-ligand complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10041
_journal_page_last               10049
_journal_paper_doi               10.1039/d0dt02531c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C40 H48 Cd N10 O4'
_chemical_formula_sum            'C40 H48 Cd N10 O4'
_chemical_formula_weight         845.28
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23jtn4
_audit_creation_date             2019-09-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-09 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.1032(14)
_cell_length_b                   19.103
_cell_length_c                   11.8529(9)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.46
_cell_volume                     3746.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.231
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.8815
_exptl_absorpt_correction_T_min  0.7122
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.540
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Flack x determined using 2311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0531
_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)+(0.1136P)²+3.6450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                5385
_reflns_number_total             5598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02531c2.cif
_cod_data_source_block           daley05
_cod_depositor_comments
'Adding full bibliography for 7707825--7707829.cif.'
_cod_original_cell_volume        3746.0(6)
_cod_database_code               7707825
_shelx_shelxl_version_number     2016/6
_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   0.927
_shelx_estimated_absorpt_t_min   0.813
_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 Ternary CH refined with riding coordinates:
 C1(H1), C14(H14), C15(H15), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -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 0.5925(5) 0.1118(4) 0.3411(6) 0.0328(14) Uani 1 1 d . . . . .
H1 H 0.544410 0.094250 0.391130 0.039 Uiso 1 1 calc R . . . .
C2 C 0.6451(5) 0.2029(4) 0.3501(6) 0.0379(16) Uani 1 1 d . . . . .
H2A H 0.616648 0.226458 0.390999 0.045 Uiso 1 1 calc R . . . .
H2B H 0.696279 0.217743 0.389872 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6073(4) 0.1673(4) 0.1712(5) 0.0271(13) Uani 1 1 d . . . . .
C4 C 0.5556(4) 0.1431(4) -0.0131(5) 0.0258(12) Uani 1 1 d . . . . .
C5 C 0.5666(4) 0.1654(4) -0.1337(5) 0.0283(13) Uani 1 1 d . . . . .
C6 C 0.6317(4) 0.2257(4) -0.1926(6) 0.0294(13) Uani 1 1 d . . . . .
H6 H 0.679868 0.263525 -0.154980 0.035 Uiso 1 1 calc R . . . .
C7 C 0.6236(5) 0.2284(4) -0.3091(6) 0.0328(14) Uani 1 1 d . . . . .
H7 H 0.667347 0.268583 -0.351853 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5534(5) 0.1740(4) -0.3635(5) 0.0352(15) Uani 1 1 d . . . . .
H8 H 0.549713 0.177879 -0.442927 0.042 Uiso 1 1 calc R . . . .
C9 C 0.4870(5) 0.1129(4) -0.3043(5) 0.0337(14) Uani 1 1 d . . . . .
H9 H 0.438529 0.075336 -0.341461 0.040 Uiso 1 1 calc R . . . .
C10 C 0.4965(4) 0.1106(3) -0.1886(5) 0.0279(13) Uani 1 1 d . . . . .
C11 C 0.4429(4) 0.0533(4) -0.1010(5) 0.0299(14) Uani 1 1 d . . . . .
C12 C 0.3230(4) -0.0656(4) -0.0542(6) 0.0338(15) Uani 1 1 d . . . . .
C13 C 0.2187(6) -0.1915(5) -0.0251(8) 0.054(2) Uani 1 1 d . . . . .
H13A H 0.224848 -0.239693 -0.034326 0.065 Uiso 1 1 calc R . . . .
H13B H 0.160613 -0.208563 -0.029482 0.065 Uiso 1 1 calc R . . . .
C14 C 0.2550(5) -0.1491(5) 0.0884(7) 0.0401(16) Uani 1 1 d . . . . .
H14 H 0.276704 -0.180026 0.129272 0.048 Uiso 1 1 calc R . . . .
C15 C 0.6317(7) 0.0617(6) 0.3699(7) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.591250 0.003830 0.354467 0.069 Uiso 1 1 calc R . . . .
C16 C 0.7048(9) 0.0843(10) 0.2963(11) 0.079(4) Uani 1 1 d . . . . .
H16A H 0.691276 0.087669 0.217454 0.119 Uiso 1 1 calc GR . . . .
H16B H 0.720720 0.043097 0.303523 0.119 Uiso 1 1 calc GR . . . .
H16C H 0.749561 0.136801 0.320280 0.119 Uiso 1 1 calc GR . . . .
C17 C 0.6511(9) 0.0697(8) 0.4972(8) 0.070(3) Uani 1 1 d . . . . .
H17A H 0.664903 0.028777 0.519671 0.105 Uiso 1 1 calc GR . . . .
H17B H 0.603711 0.061837 0.539897 0.105 Uiso 1 1 calc GR . . . .
H17C H 0.696826 0.123707 0.512899 0.105 Uiso 1 1 calc GR . . . .
C18 C 0.1962(7) -0.1400(7) 0.1659(10) 0.066(3) Uani 1 1 d . . . . .
H18 H 0.227547 -0.104867 0.230853 0.079 Uiso 1 1 calc R . . . .
C19 C 0.1346(10) -0.2211(9) 0.2119(15) 0.104(6) Uani 1 1 d . . . . .
H19A H 0.114971 -0.261072 0.150850 0.155 Uiso 1 1 calc GR . . . .
H19B H 0.089185 -0.217558 0.243959 0.155 Uiso 1 1 calc GR . . . .
H19C H 0.159464 -0.237536 0.270719 0.155 Uiso 1 1 calc GR . . . .
C20 C 0.1528(11) -0.1005(11) 0.107(2) 0.114(6) Uani 1 1 d . . . . .
H20A H 0.114763 -0.138057 0.050618 0.171 Uiso 1 1 calc GR . . . .
H20B H 0.192750 -0.050802 0.068802 0.171 Uiso 1 1 calc GR . . . .
H20C H 0.123178 -0.087577 0.162555 0.171 Uiso 1 1 calc GR . . . .
N1 N 0.5649(4) 0.1004(4) 0.2224(5) 0.0323(12) Uani 1 1 d . . . . .
N2 N 0.6121(3) 0.1872(3) 0.0588(5) 0.0275(11) Uani 1 1 d . . . . .
N3 N 0.4811(4) 0.0758(3) 0.0027(4) 0.0287(11) Uani 1 1 d . . . . .
N4 N 0.3728(4) -0.0076(3) -0.1296(5) 0.0337(13) Uani 1 1 d . . . . .
N5 N 0.3237(4) -0.0698(3) 0.0534(5) 0.0335(13) Uani 1 1 d . . . . .
O1 O 0.6607(3) 0.2308(3) 0.2335(4) 0.0352(11) Uani 1 1 d . . . . .
O2 O 0.2642(4) -0.1316(3) -0.1106(5) 0.0491(15) Uani 1 1 d . . . . .
Cd1 Cd 0.43645(4) 0.000000 0.166667 0.0276(2) Uani 1 2 d S T P . .
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'
Cd Cd -0.8075 1.2024 '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'
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
C2 C1 C15 116.9(7) . . ?
N1 C1 C2 102.7(5) . . ?
N1 C1 C15 111.8(6) . . ?
O1 C2 C1 104.5(5) . . ?
N1 C3 N2 131.3(6) . . ?
N1 C3 O1 117.2(6) . . ?
O1 C3 N2 111.4(6) . . ?
N2 C4 C5 119.7(6) . . ?
N2 C4 N3 130.8(6) . . ?
N3 C4 C5 109.5(6) . . ?
C6 C5 C4 131.7(7) . . ?
C10 C5 C4 107.0(6) . . ?
C10 C5 C6 121.2(6) . . ?
C5 C6 C7 117.3(6) . . ?
C8 C7 C6 121.3(6) . . ?
C7 C8 C9 121.7(6) . . ?
C10 C9 C8 116.2(7) . . ?
C5 C10 C9 122.3(6) . . ?
C5 C10 C11 106.2(5) . . ?
C9 C10 C11 131.4(6) . . ?
N3 C11 C10 109.2(6) . . ?
N4 C11 C10 119.8(6) . . ?
N4 C11 N3 130.9(6) . . ?
N4 C12 O2 110.1(6) . . ?
N5 C12 N4 132.6(6) . . ?
N5 C12 O2 117.3(6) . . ?
O2 C13 C14 105.1(6) . . ?
C18 C14 C13 114.9(9) . . ?
N5 C14 C13 103.2(6) . . ?
N5 C14 C18 112.2(7) . . ?
C1 C15 C17 109.0(8) . . ?
C16 C15 C1 111.4(8) . . ?
C16 C15 C17 113.3(10) . . ?
C14 C18 C20 112.8(11) . . ?
C19 C18 C14 110.0(10) . . ?
C19 C18 C20 109.5(13) . . ?
C1 N1 Cd1 122.9(4) . . ?
C3 N1 C1 107.7(5) . . ?
C3 N1 Cd1 124.8(5) . . ?
C4 N2 C3 122.4(6) . . ?
C4 N3 C11 108.0(5) . . ?
C4 N3 Cd1 125.8(4) . . ?
C11 N3 Cd1 125.3(4) . . ?
C11 N4 C12 122.6(6) . . ?
C12 N5 C14 108.1(6) . . ?
C12 N5 Cd1 125.4(5) . . ?
C14 N5 Cd1 121.3(5) . . ?
C3 O1 C2 105.4(5) . . ?
C12 O2 C13 106.1(6) . . ?
N1 Cd1 N1 100.2(3) . 4 ?
N3 Cd1 N1 96.4(2) . 4 ?
N3 Cd1 N1 79.42(19) 4 4 ?
N3 Cd1 N1 96.4(2) 4 . ?
N3 Cd1 N1 79.42(19) . . ?
N3 Cd1 N3 173.6(3) 4 . ?
N5 Cd1 N1 83.8(2) 4 . ?
N5 Cd1 N1 158.93(19) 4 4 ?
N5 Cd1 N1 83.8(2) . 4 ?
N5 Cd1 N1 158.93(19) . . ?
N5 Cd1 N3 79.58(19) 4 4 ?
N5 Cd1 N3 104.6(2) 4 . ?
N5 Cd1 N3 79.58(19) . . ?
N5 Cd1 N3 104.6(2) . 4 ?
N5 Cd1 N5 99.9(3) 4 . ?
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 C2 1.516(10) . ?
C1 C15 1.521(12) . ?
C1 N1 1.479(8) . ?
C2 O1 1.457(8) . ?
C3 N1 1.275(9) . ?
C3 N2 1.376(8) . ?
C3 O1 1.348(8) . ?
C4 C5 1.476(8) . ?
C4 N2 1.301(9) . ?
C4 N3 1.372(8) . ?
C5 C6 1.388(10) . ?
C5 C10 1.382(10) . ?
C6 C7 1.393(9) . ?
C7 C8 1.379(11) . ?
C8 C9 1.408(10) . ?
C9 C10 1.386(8) . ?
C10 C11 1.485(8) . ?
C11 N3 1.384(8) . ?
C11 N4 1.306(9) . ?
C12 N4 1.370(9) . ?
C12 N5 1.278(9) . ?
C12 O2 1.372(8) . ?
C13 C14 1.544(12) . ?
C13 O2 1.449(10) . ?
C14 C18 1.527(13) . ?
C14 N5 1.485(9) . ?
C15 C16 1.513(17) . ?
C15 C17 1.543(12) . ?
C18 C19 1.502(16) . ?
C18 C20 1.54(2) . ?
N1 Cd1 2.330(6) . ?
N3 Cd1 2.317(5) . ?
N5 Cd1 2.312(6) . ?
