Crystal structure of dichlorido-bis(N-phenyl-2-(quinolin-8-yloxy)acetamide-κ2 N,O) – acetone (2/1), C35.5H31N4O4.5Cl2Cu
Chen, Liang; Wu, Wei-Na; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 275–277; doi:10.1515/ncrs-2017-0275

data_8106124
_publ_section_title
;
 Crystal structure of
 dichlorido-bis(N-phenyl-2-(quinolin-8-yloxy)acetamide-\k2 N,O) -- acetone
 (2/1), C35.5H31N4O4.5Cl2Cu
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              275
_journal_page_last               277
_journal_paper_doi               10.1515/ncrs-2017-0275
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C34 H28 Cl2 Cu N4 O4, 0.5(C3 H6 O)'
_chemical_formula_sum            'C35.5 H31 Cl2 Cu N4 O4.5'
_chemical_formula_weight         720.08
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 109.8890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8239(3)
_cell_length_b                   16.2169(2)
_cell_length_c                   15.6515(3)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.65
_cell_volume                     3538.16(11)
_computing_cell_refinement       'SAINT v7.53A (Bruker, 2008)'
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33725
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8746.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8761
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0821P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5076
_reflns_number_total             8761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0275_suppl.cif
_cod_data_source_block           z
_cod_original_formula_sum        'C35.50 H31 Cl2 Cu N4 O4.50'
_cod_database_code               8106124
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-O5
 1.23 with sigma of 0.02
 C36-C35 = C36-C37
 1.49 with sigma of 0.01
 C29-C34
 1.4 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H2B)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(H2A)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=FVAR(1)
 Fixed Sof: C35(0.5) H35B(0.5) H35A(0.5) H35C(0.5) C36(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) H37C(0.5) O5(0.5)
5.a :
 C36(C37,O5)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C27(H27A,H27B)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2A), N2(H2B), N4(H4), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C13A(H13A), C14A(H14A),
 C15A(H15A), C16A(H16A), C17A(H17A), C18(H18), C19(H19), C20(H20), C22(H22),
 C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
5.d Fitted hexagon refined as free rotating group:
 C12(C13,C14,C15,C16,C17), C12A(C13A,C14A,C15A,C16A,C17A)
5.e Idealised Me refined as rotating group:
 C35(H35B,H35A,H35C), C37(H37A,H37B,H37C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'