#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:47:13 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704226.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_7704226
loop_
_publ_author_name
'Plommer, Hart'
'Stein, Laura'
'Murphy, Jennifer N.'
'Ikpo, Nduka'
'Mora-Diez, Nelaine'
'Kerton, Francesca M.'
_publ_section_title
;
 Copolymerization of CHO/CO₂ catalyzed by a series of aluminum
 amino-phenolate complexes and insights into structure-activity
 relationships.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6884
_journal_page_last               6895
_journal_paper_doi               10.1039/d0dt00726a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C21 H35 N O2'
_chemical_formula_weight         333.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-04-25 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.484(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.013(4)
_cell_length_b                   17.863(6)
_cell_length_c                   9.836(3)
_cell_measurement_reflns_used    9186
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.7720
_cell_measurement_theta_min      2.7024
_cell_volume                     2068.4(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Rigaku Shine'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21073
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0022(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0577P)²+0.6336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                4078
_reflns_number_total             4291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt00726a2.cif
_cod_data_source_block           IN0012
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704226--7704229.cif.
;
_cod_original_cell_volume        2068.5(12)
_cod_database_code               7704226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.72433(8) 1.01568(5) 0.59416(9) 0.0271(2) Uani 1 1 d . . .
H1 H 0.6827 0.9714 0.5986 0.032 Uiso 1 1 d . . .
O2 O 0.62143(8) 0.76989(6) 0.72044(11) 0.0364(3) Uani 1 1 d . . .
N1 N 0.61172(8) 0.89037(6) 0.53065(11) 0.0237(2) Uani 1 1 d . . .
C1 C 0.73828(10) 1.02094(7) 0.45947(12) 0.0220(3) Uani 1 1 d . . .
C2 C 0.81417(10) 1.07406(7) 0.42465(12) 0.0224(3) Uani 1 1 d . . .
C3 C 0.88411(11) 1.12577(7) 0.53499(13) 0.0264(3) Uani 1 1 d . . .
C4 C 0.80423(12) 1.17355(8) 0.60329(14) 0.0328(3) Uani 1 1 d . . .
H2 H 0.7556 1.2040 0.5324 0.039 Uiso 1 1 calc R . .
H3 H 0.8493 1.2064 0.6730 0.039 Uiso 1 1 calc R . .
H4 H 0.7569 1.1407 0.6480 0.039 Uiso 1 1 calc R . .
C5 C 0.96375(12) 1.07884(8) 0.64498(14) 0.0327(3) Uani 1 1 d . . .
H5 H 0.9191 1.0418 0.6845 0.039 Uiso 1 1 calc R . .
H6 H 1.0030 1.1118 0.7188 0.039 Uiso 1 1 calc R . .
H7 H 1.0198 1.0531 0.6016 0.039 Uiso 1 1 calc R . .
C6 C 0.95840(12) 1.17982(9) 0.47139(15) 0.0363(3) Uani 1 1 d . . .
H8 H 1.0023 1.2112 0.5446 0.044 Uiso 1 1 calc R . .
H9 H 0.9100 1.2116 0.4027 0.044 Uiso 1 1 calc R . .
H10 H 1.0104 1.1512 0.4261 0.044 Uiso 1 1 calc R . .
C7 C 0.82243(10) 1.07834(7) 0.28526(13) 0.0243(3) Uani 1 1 d . . .
H11 H 0.8732 1.1141 0.2598 0.029 Uiso 1 1 calc R . .
C8 C 0.76054(10) 1.03323(7) 0.18113(12) 0.0245(3) Uani 1 1 d . . .
C9 C 0.77041(12) 1.04029(8) 0.02868(13) 0.0298(3) Uani 1 1 d . . .
C10 C 0.85296(16) 1.10211(10) 0.00664(16) 0.0482(4) Uani 1 1 d . . .
H12 H 0.8289 1.1497 0.0410 0.058 Uiso 1 1 calc R . .
H13 H 0.8535 1.1066 -0.0925 0.058 Uiso 1 1 calc R . .
H14 H 0.9295 1.0896 0.0573 0.058 Uiso 1 1 calc R . .
C11 C 0.81305(17) 0.96649(9) -0.02085(16) 0.0462(4) Uani 1 1 d . . .
H15 H 0.8891 0.9556 0.0332 0.055 Uiso 1 1 calc R . .
H16 H 0.8164 0.9706 -0.1193 0.055 Uiso 1 1 calc R . .
H17 H 0.7610 0.9260 -0.0081 0.055 Uiso 1 1 calc R . .
C12 C 0.65341(15) 1.05791(12) -0.06151(16) 0.0528(5) Uani 1 1 d . . .
H18 H 0.6605 1.0626 -0.1587 0.063 Uiso 1 1 calc R . .
H19 H 0.6248 1.1050 -0.0305 0.063 Uiso 1 1 calc R . .
H20 H 0.6004 1.0173 -0.0528 0.063 Uiso 1 1 calc R . .
C13 C 0.68718(10) 0.98096(7) 0.22082(13) 0.0251(3) Uani 1 1 d . . .
H21 H 0.6450 0.9487 0.1526 0.030 Uiso 1 1 calc R . .
C14 C 0.67399(10) 0.97467(7) 0.35736(13) 0.0234(3) Uani 1 1 d . . .
C15 C 0.58257(11) 0.92359(7) 0.39064(13) 0.0266(3) Uani 1 1 d . . .
H22 H 0.5112 0.9524 0.3827 0.032 Uiso 1 1 calc R . .
H23 H 0.5687 0.8828 0.3212 0.032 Uiso 1 1 calc R . .
C16 C 0.69520(10) 0.82976(7) 0.53664(13) 0.0256(3) Uani 1 1 d . . .
H24 H 0.7654 0.8497 0.5119 0.031 Uiso 1 1 calc R . .
H25 H 0.6643 0.7906 0.4682 0.031 Uiso 1 1 calc R . .
C17 C 0.72317(11) 0.79552(8) 0.68041(14) 0.0304(3) Uani 1 1 d . . .
H26 H 0.7605 0.8340 0.7482 0.037 Uiso 1 1 calc R . .
C18 C 0.80024(13) 0.72838(9) 0.68618(19) 0.0455(4) Uani 1 1 d . . .
H27 H 0.7628 0.6899 0.6220 0.055 Uiso 1 1 calc R . .
H28 H 0.8166 0.7082 0.7807 0.055 Uiso 1 1 calc R . .
H29 H 0.8714 0.7434 0.6595 0.055 Uiso 1 1 calc R . .
C19 C 0.54056(12) 0.82907(8) 0.71797(15) 0.0346(3) Uani 1 1 d . . .
H30 H 0.5745 0.8690 0.7847 0.042 Uiso 1 1 calc R . .
C20 C 0.43806(15) 0.79641(11) 0.7640(2) 0.0565(5) Uani 1 1 d . . .
H31 H 0.4609 0.7764 0.8582 0.068 Uiso 1 1 calc R . .
H32 H 0.4060 0.7561 0.7007 0.068 Uiso 1 1 calc R . .
H33 H 0.3808 0.8356 0.7631 0.068 Uiso 1 1 calc R . .
C21 C 0.50975(10) 0.86201(7) 0.57409(14) 0.0269(3) Uani 1 1 d . . .
H34 H 0.4734 0.8232 0.5081 0.032 Uiso 1 1 calc R . .
H35 H 0.4547 0.9033 0.5734 0.032 Uiso 1 1 calc R . .
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'
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
C1 O1 H1 105.7 . . ?
C17 O2 C19 111.87(11) . . ?
C21 N1 C16 109.70(10) . . ?
C21 N1 C15 110.73(10) . . ?
C16 N1 C15 111.53(10) . . ?
O1 C1 C2 119.46(11) . . ?
O1 C1 C14 119.61(11) . . ?
C2 C1 C14 120.89(11) . . ?
C7 C2 C1 116.93(11) . . ?
C7 C2 C3 121.57(11) . . ?
C1 C2 C3 121.50(11) . . ?
C6 C3 C4 107.11(12) . . ?
C6 C3 C2 111.76(11) . . ?
C4 C3 C2 109.93(10) . . ?
C6 C3 C5 107.40(11) . . ?
C4 C3 C5 110.48(11) . . ?
C2 C3 C5 110.09(11) . . ?
C3 C4 H2 109.5 . . ?
C3 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
C3 C4 H4 109.5 . . ?
H2 C4 H4 109.5 . . ?
H3 C4 H4 109.5 . . ?
C3 C5 H5 109.5 . . ?
C3 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C3 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C3 C6 H8 109.5 . . ?
C3 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C3 C6 H10 109.5 . . ?
H8 C6 H10 109.5 . . ?
H9 C6 H10 109.5 . . ?
C8 C7 C2 123.87(12) . . ?
C8 C7 H11 118.1 . . ?
C2 C7 H11 118.1 . . ?
C13 C8 C7 117.13(11) . . ?
C13 C8 C9 120.41(11) . . ?
C7 C8 C9 122.46(12) . . ?
C10 C9 C11 108.05(13) . . ?
C10 C9 C8 112.15(11) . . ?
C11 C9 C8 109.69(11) . . ?
C10 C9 C12 108.34(14) . . ?
C11 C9 C12 108.57(14) . . ?
C8 C9 C12 109.96(11) . . ?
C9 C10 H12 109.5 . . ?
C9 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C9 C11 H15 109.5 . . ?
C9 C11 H16 109.5 . . ?
H15 C11 H16 109.5 . . ?
C9 C11 H17 109.5 . . ?
H15 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
C9 C12 H18 109.5 . . ?
C9 C12 H19 109.5 . . ?
H18 C12 H19 109.5 . . ?
C9 C12 H20 109.5 . . ?
H18 C12 H20 109.5 . . ?
H19 C12 H20 109.5 . . ?
C14 C13 C8 121.75(12) . . ?
C14 C13 H21 119.1 . . ?
C8 C13 H21 119.1 . . ?
C13 C14 C1 119.41(11) . . ?
C13 C14 C15 119.07(11) . . ?
C1 C14 C15 121.25(11) . . ?
N1 C15 C14 113.37(10) . . ?
N1 C15 H22 108.9 . . ?
C14 C15 H22 108.9 . . ?
N1 C15 H23 108.9 . . ?
C14 C15 H23 108.9 . . ?
H22 C15 H23 107.7 . . ?
N1 C16 C17 110.94(10) . . ?
N1 C16 H24 109.5 . . ?
C17 C16 H24 109.5 . . ?
N1 C16 H25 109.5 . . ?
C17 C16 H25 109.5 . . ?
H24 C16 H25 108.0 . . ?
O2 C17 C18 106.64(11) . . ?
O2 C17 C16 110.05(10) . . ?
C18 C17 C16 112.09(12) . . ?
O2 C17 H26 109.3 . . ?
C18 C17 H26 109.3 . . ?
C16 C17 H26 109.3 . . ?
C17 C18 H27 109.5 . . ?
C17 C18 H28 109.5 . . ?
H27 C18 H28 109.5 . . ?
C17 C18 H29 109.5 . . ?
H27 C18 H29 109.5 . . ?
H28 C18 H29 109.5 . . ?
O2 C19 C21 110.03(11) . . ?
O2 C19 C20 107.47(12) . . ?
C21 C19 C20 111.67(13) . . ?
O2 C19 H30 109.2 . . ?
C21 C19 H30 109.2 . . ?
C20 C19 H30 109.2 . . ?
C19 C20 H31 109.5 . . ?
C19 C20 H32 109.5 . . ?
H31 C20 H32 109.5 . . ?
C19 C20 H33 109.5 . . ?
H31 C20 H33 109.5 . . ?
H32 C20 H33 109.5 . . ?
N1 C21 C19 110.18(11) . . ?
N1 C21 H34 109.6 . . ?
C19 C21 H34 109.6 . . ?
N1 C21 H35 109.6 . . ?
C19 C21 H35 109.6 . . ?
H34 C21 H35 108.1 . . ?
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
O1 C1 1.3713(15) . ?
O1 H1 0.9414 . ?
O2 C17 1.4319(16) . ?
O2 C19 1.4327(16) . ?
N1 C21 1.4657(16) . ?
N1 C16 1.4690(16) . ?
N1 C15 1.4763(16) . ?
C1 C2 1.4048(17) . ?
C1 C14 1.4069(17) . ?
C2 C7 1.3963(17) . ?
C2 C3 1.5407(17) . ?
C3 C6 1.5305(18) . ?
C3 C4 1.5354(19) . ?
C3 C5 1.5417(18) . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
C6 H8 0.9800 . ?
C6 H9 0.9800 . ?
C6 H10 0.9800 . ?
C7 C8 1.3957(18) . ?
C7 H11 0.9500 . ?
C8 C13 1.3921(18) . ?
C8 C9 1.5328(18) . ?
C9 C10 1.528(2) . ?
C9 C11 1.529(2) . ?
C9 C12 1.538(2) . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
C12 H18 0.9800 . ?
C12 H19 0.9800 . ?
C12 H20 0.9800 . ?
C13 C14 1.3878(18) . ?
C13 H21 0.9500 . ?
C14 C15 1.5130(17) . ?
C15 H22 0.9900 . ?
C15 H23 0.9900 . ?
C16 C17 1.5158(18) . ?
C16 H24 0.9900 . ?
C16 H25 0.9900 . ?
C17 C18 1.5093(19) . ?
C17 H26 1.0000 . ?
C18 H27 0.9800 . ?
C18 H28 0.9800 . ?
C18 H29 0.9800 . ?
C19 C21 1.5091(19) . ?
C19 C20 1.511(2) . ?
C19 H30 1.0000 . ?
C20 H31 0.9800 . ?
C20 H32 0.9800 . ?
C20 H33 0.9800 . ?
C21 H34 0.9900 . ?
C21 H35 0.9900 . ?
