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_7046972
_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         'C24 H24 Cu2 N4 O4, 2(C6 H7 N O)'
_chemical_formula_sum            'C36 H38 Cu2 N6 O6'
_chemical_formula_weight         777.80
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.7240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9633(2)
_cell_length_b                   9.3657(2)
_cell_length_c                   15.1921(3)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.99
_cell_measurement_theta_min      2.94
_cell_volume                     1682.50(6)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44702
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.126
_diffrn_reflns_theta_min         5.893
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0932 before and 0.0385 after correction. The Ratio of minimum to maximum transmission is 0.8467. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7536
_exptl_transmission_factor_min   0.6381
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+1.2511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3112
_reflns_number_total             3223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02140f2.cif
_cod_data_source_block           par124_0m
_cod_depositor_comments
'Adding full bibliography for 7046963--7046983.cif.'
_cod_database_code               7046972
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.823
_shelx_estimated_absorpt_t_min   0.687
_exptl_absorpt_special_details
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space.
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3A(0.043) H1A(0.026) H1B(0.026) H3(0.03) H4(0.033) H5(0.033)
 H6(0.027) H7A(0.025) H7B(0.025) H9(0.03) H10(0.033) H11(0.031) H12(0.027)
 H13A(0.031) H13B(0.031) H15(0.029) H16(0.036) H17(0.041) H18(0.039)
 Fixed X: H3A(0.1994) H1A(0.3462) H1B(0.3403) H3(0.5266) H4(0.723) H5(0.8076)
 H6(0.6942) H7A(0.5383) H7B(0.5378) H9(0.3598) H10(0.1631) H11(0.0704)
 H12(0.1766) H13A(0.2694) H13B(0.2004) H15(0.0244) H16(-0.0769) H17(-0.0331)
 H18(0.1036)
 Fixed Y: H3A(0.7088) H1A(0.7637) H1B(0.8567) H3(0.9703) H4(0.9545) H5(0.7437)
 H6(0.5624) H7A(0.2021) H7B(0.1919) H9(0.023) H10(0.0264) H11(0.2433)
 H12(0.4469) H13A(0.6925) H13B(0.8308) H15(0.5412) H16(0.4125) H17(0.4464)
 H18(0.6091)
 Fixed Z: H3A(0.5433) H1A(0.7243) H1B(0.638) H3(0.7316) H4(0.7527) H5(0.7134)
 H6(0.647) H7A(0.6147) H7B(0.5116) H9(0.5193) H10(0.5008) H11(0.514)
 H12(0.5464) H13A(0.4314) H13B(0.4011) H15(0.4252) H16(0.3079) H17(0.1647)
 H18(0.1436)
;
_shelx_res_checksum              68459
_olex2_submission_special_instructions 'No special instructions were received'