The crystal structure 2,2′-bipyridine-κ2 N,N′-(2-(3-amino-4-chlorobenzoyl)benzoato-κ1 O)-(2-(3-amino-4-chlorobenzoyl)benzoato-κ2 O,O′)zinc(II) — ethanol (1/1), C40H32Cl2N4O7Zn
Li-Hua, Wang; Lei, Liang; Xi-Shi, Tai; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1281–1283; doi:10.1515/ncrs-2020-0261

data_8105444
_publ_section_title
;
 The crystal structure 2,2&#x2032;-bipyridine-\k2
 N,N&#x2032;-(2-(3-amino-4-chlorobenzoyl)benzoato-\k1
 O)-(2-(3-amino-4-chlorobenzoyl)benzoato-\k2 O,O&#x2032;)zinc(II) ---
 ethanol (1/1), C40H32Cl2N4O7Zn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1281
_journal_page_last               1283
_journal_paper_doi               10.1515/ncrs-2020-0261
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C38 H26 Cl2 N4 O6 Zn, C2 H6 O'
_chemical_formula_sum            'C40 H32 Cl2 N4 O7 Zn'
_chemical_formula_weight         816.96
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 107.528(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5114(8)
_cell_length_b                   16.5735(7)
_cell_length_c                   17.0403(9)
_cell_measurement_reflns_used    4929
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.7520
_cell_measurement_theta_min      2.9260
_cell_volume                     3638.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -32.00  45.00   1.00    7.00    --  -11.59  37.00 -90.00   77
  2  \w    -32.00  43.00   1.00    7.00    --  -11.59  37.00 -30.00   75
  3  \w     43.00  90.00   1.00    7.00    --   11.74-178.00 150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0499032000
_diffrn_orient_matrix_UB_12      0.0151510000
_diffrn_orient_matrix_UB_13      0.0023045000
_diffrn_orient_matrix_UB_21      0.0231334000
_diffrn_orient_matrix_UB_22      -0.0348765000
_diffrn_orient_matrix_UB_23      0.0221709000
_diffrn_orient_matrix_UB_31      -0.0025759000
_diffrn_orient_matrix_UB_32      -0.0196446000
_diffrn_orient_matrix_UB_33      -0.0375221000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16321
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.002
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0231P)^2^+1.5508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5112
_reflns_number_total             6406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0261_suppl.cif
_cod_data_source_block           wf_06
_cod_database_code               8105444
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.894
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 N4(H4A)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30), C34(H34), C37(H37), C38(H38)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
2.e Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;