#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:16:04 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240390.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_7240390
loop_
_publ_author_name
'Lee, Jaegyeong'
'Yoon, Minyoung'
'Lee, Hyosun'
'Nayab, Saira'
_publ_section_title
;
 Stereoselective polymerization of methyl methacrylate and rac-lactide
 mediated by iminomethylpyridine based Cu(ii) complexes
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              16209
_journal_page_last               16220
_journal_paper_doi               10.1039/D0RA00805B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C10 H14 Cl2 Cu N2 O'
_chemical_formula_weight         312.67
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-04-11 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.134(4)
_cell_length_b                   8.7200(17)
_cell_length_c                   7.4760(15)
_cell_measurement_reflns_used    32498
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.68
_cell_measurement_theta_min      0.35
_cell_volume                     1245.2(4)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        HKL3000sm
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19721
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.204
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0418
_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/[σ²(Fo²)+(0.0681P)²+0.4729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4893
_reflns_number_total             5437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra00805b2.cif
_cod_data_source_block           tt_a
_cod_depositor_comments
'Adding full bibliography for 7240388--7240391.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240390
_shelx_shelxl_version_number     2017/1
_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_min   0.907
_shelx_estimated_absorpt_t_max   0.952
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.20012(2) 0.68099(2) 0.55169(2) 0.02092(7) Uani 1 1 d . . . . .
Cl1 Cl 0.12598(2) 0.83741(4) 0.39101(5) 0.02711(9) Uani 1 1 d . . . . .
Cl2 Cl 0.26246(2) 0.87680(4) 0.67923(5) 0.02690(9) Uani 1 1 d . . . . .
N1 N 0.14386(7) 0.49040(12) 0.48025(15) 0.01911(19) Uani 1 1 d . . . . .
N2 N 0.26787(7) 0.51448(14) 0.64701(16) 0.0209(2) Uani 1 1 d . . . . .
O1 O 0.49631(7) 0.51743(17) 0.75347(19) 0.0342(3) Uani 1 1 d . . . . .
C1 C 0.08019(8) 0.48278(15) 0.3966(2) 0.0240(3) Uani 1 1 d . . . . .
H1 H 0.058107 0.574991 0.355886 0.029 Uiso 1 1 calc R U . . .
C2 C 0.04512(9) 0.34396(17) 0.3672(2) 0.0273(3) Uani 1 1 d . . . . .
H2 H -0.000605 0.342033 0.310285 0.033 Uiso 1 1 calc R U . . .
C3 C 0.07786(10) 0.20939(17) 0.4221(2) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.054890 0.113651 0.403303 0.035 Uiso 1 1 calc R U . . .
C4 C 0.14477(9) 0.21540(16) 0.5052(2) 0.0261(3) Uani 1 1 d . . . . .
H4 H 0.168806 0.124243 0.541597 0.031 Uiso 1 1 calc R U . . .
C5 C 0.17542(8) 0.35789(15) 0.53349(18) 0.0201(2) Uani 1 1 d . . . . .
C6 C 0.24456(8) 0.37852(16) 0.62459(19) 0.0230(2) Uani 1 1 d . . . . .
H6 H 0.271442 0.292637 0.666043 0.028 Uiso 1 1 calc R U . . .
C7 C 0.33793(8) 0.53668(18) 0.73384(19) 0.0240(2) Uani 1 1 d . . . . .
H7A H 0.354414 0.439737 0.790914 0.029 Uiso 1 1 calc R U . . .
H7B H 0.336091 0.615901 0.828293 0.029 Uiso 1 1 calc R U . . .
C8 C 0.38844(9) 0.5863(2) 0.5956(2) 0.0300(3) Uani 1 1 d . . . . .
H8A H 0.396996 0.498639 0.515663 0.036 Uiso 1 1 calc R U . . .
H8B H 0.366520 0.669265 0.521180 0.036 Uiso 1 1 calc R U . . .
C9 C 0.45764(10) 0.6425(2) 0.6782(3) 0.0316(3) Uani 1 1 d . . . . .
H9A H 0.484573 0.692670 0.585446 0.038 Uiso 1 1 calc R U . . .
H9B H 0.449418 0.718996 0.772488 0.038 Uiso 1 1 calc R U . . .
C10 C 0.56048(11) 0.5667(3) 0.8387(3) 0.0402(4) Uani 1 1 d . . . . .
H10A H 0.584613 0.634490 0.757946 0.060 Uiso 1 1 calc R U . . .
H10B H 0.589981 0.477388 0.868567 0.060 Uiso 1 1 calc R U . . .
H10C H 0.551240 0.622436 0.948710 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0078 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1177 0.1185 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3370 0.9703 '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
N1 Cu1 N2 79.99(5) . . ?
N1 Cu1 Cl2 170.20(3) . . ?
N2 Cu1 Cl2 94.68(4) . . ?
N1 Cu1 Cl1 92.74(4) . . ?
N2 Cu1 Cl1 167.83(4) . . ?
Cl2 Cu1 Cl1 93.85(2) . . ?
C1 N1 C5 118.26(12) . . ?
C1 N1 Cu1 128.06(9) . . ?
C5 N1 Cu1 113.61(10) . . ?
C6 N2 C7 118.97(13) . . ?
C6 N2 Cu1 113.88(11) . . ?
C7 N2 Cu1 127.14(10) . . ?
C9 O1 C10 111.33(17) . . ?
N1 C1 C2 122.21(13) . . ?
C3 C2 C1 119.01(16) . . ?
C2 C3 C4 119.35(14) . . ?
C5 C4 C3 118.19(14) . . ?
N1 C5 C4 122.95(14) . . ?
N1 C5 C6 114.05(12) . . ?
C4 C5 C6 122.99(13) . . ?
N2 C6 C5 118.39(12) . . ?
N2 C7 C8 109.75(12) . . ?
C9 C8 C7 113.08(13) . . ?
O1 C9 C8 109.75(16) . . ?
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
Cu1 N1 2.0342(12) . ?
Cu1 N2 2.0461(13) . ?
Cu1 Cl2 2.2609(5) . ?
Cu1 Cl1 2.2613(6) . ?
N1 C1 1.337(2) . ?
N1 C5 1.3526(17) . ?
N2 C6 1.2742(18) . ?
N2 C7 1.467(2) . ?
O1 C9 1.416(2) . ?
O1 C10 1.416(3) . ?
C1 C2 1.395(2) . ?
C2 C3 1.381(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.385(2) . ?
C5 C6 1.463(2) . ?
C7 C8 1.520(2) . ?
C8 C9 1.509(3) . ?
