Dinuclear iminophenoxide copper complexes in rac-lactide polymerisation.
Daneshmand, Pargol; Pinon, Leena; Schaper, Frank; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10147–10161; doi:10.1039/c8dt02140f

data_7046968
_publ_section_title
;
 Dinuclear iminophenoxide copper complexes in rac-lactide polymerisation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10147
_journal_page_last               10161
_journal_paper_doi               10.1039/c8dt02140f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H28 Cl4 Cu N2 O2'
_chemical_formula_sum            'C26 H28 Cl4 Cu N2 O2'
_chemical_formula_weight         605.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7942(4)
_cell_length_b                   12.6835(4)
_cell_length_c                   14.0429(4)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      54.25
_cell_measurement_theta_min      2.60
_cell_volume                     2633.55(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19086
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.228
_diffrn_reflns_theta_min         2.600
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.067
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1117 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.6738. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0467
_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/[\s^2^(Fo^2^)+(0.0697P)^2^+3.9290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4306
_reflns_number_total             4639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02140f2.cif
_cod_data_source_block           comp_13c
_cod_depositor_comments
'Adding full bibliography for 7046963--7046983.cif.'
_cod_database_code               7046968
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.538
_shelx_estimated_absorpt_t_min   0.293
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H9Ba-H1
 2.41 with sigma of 0.02
 C8A-C9A \\sim C9A-C10A \\sim C10A-C11A \\sim C11A-C12A \\sim C12A-C13A \\sim
C13A-C8A \\sim C8B-C9B ~
 C9B-C10B \\sim C10B-C11B \\sim C11B-C12B \\sim C12B-C13B \\sim C13B-C8B
 with sigma of 0.001
 C8A-C10A \\sim C9A-C11A \\sim C10A-C12A \\sim C11A-C13A \\sim C12A-C8A \\sim
C13A-C9A \\sim C8B-C10B
 \\sim C9B-C11B \\sim C10B-C12B \\sim C11B-C13B \\sim C12B-C8B \\sim C13B-C9B
 with sigma of 0.02
 N1-C13A \\sim N1-C13B \\sim N1-C9A \\sim N1-C9B
 with sigma of 0.02
 N1-C8A \\sim N1-C8B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.2 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, C8A, C8B, C9A, C10A, C11A, C12A, C13A, C9B, C10B, C11B, C12B, C13B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C9B)=Sof(H9Ba)=Sof(H9Bb)=Sof(C10B)=Sof(H10c)=Sof(H10d)=Sof(C12B)=
 Sof(H12c)=Sof(H12d)=Sof(C11B)=Sof(H11c)=Sof(H11d)=Sof(C13B)=Sof(H13c)=
 Sof(H13d)=Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10a)=Sof(H10b)=
 Sof(C13A)=Sof(H13a)=Sof(H13b)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(C11A)=
 Sof(H11a)=Sof(H11b)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C8A(H8A), C8B(H8B)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C26(H26a,H26b), C23(H23a,H23b), C24(H24a,H24b), C25(H25a,
 H25b), C9A(H9Aa,H9Ab), C10A(H10a,H10b), C13A(H13a,H13b), C12A(H12a,H12b),
 C11A(H11a,H11b), C9B(H9Ba,H9Bb), C10B(H10c,H10d), C12B(H12c,H12d), C11B(H11c,
 H11d), C13B(H13c,H13d)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C1(H1), C3(H3), C16(H16), C5(H5), C18(H18)
;
_shelx_res_checksum              18788
_olex2_submission_special_instructions 'No special instructions were received'