Crystal structure of bis(μ2-benzoato-k2O:O′)-bis(μ2-benzoato-k3O,O′:O′)dinitrato-k2O,O′-bis(phenanthroline-k2 N,N′)dierbium(III), C52H36Er2N6O14
Li, Zhang; Hai-yan, Yu; Ying-lei, Wang; Ru-lin, Li; Ying-han, Cao; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 807–809; doi:10.1515/ncrs-2022-0169

data_8107222
_publ_section_title
;
 Crystal structure of
 bis(\m2-benzoato-k2O:O&#x2032;)-bis(\m2-benzoato-k3O,O&#x2032;:O&#x2032;)dinitrato-k2O,O&#x2032;-bis(phenanthroline-k2
 N,N&#x2032;)dierbium(III), C52H36Er2N6O14
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              807
_journal_page_last               809
_journal_paper_doi               10.1515/ncrs-2022-0169
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C52 H36 Er2 N6 O14'
_chemical_formula_sum            'C52 H36 Er2 N6 O14'
_chemical_formula_weight         1303.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                85.030(4)
_cell_angle_beta                 81.502(4)
_cell_angle_gamma                68.925(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6499(5)
_cell_length_b                   11.0111(5)
_cell_length_c                   11.0380(6)
_cell_measurement_reflns_used    6483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3080
_cell_measurement_theta_min      3.1628
_cell_volume                     1193.77(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37) [1]
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37) [1]
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37) [1]
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014) [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -51.00   48.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  -77.0000 -120.0000 99

  2 omega   62.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4204   49.0000   16.0000 27

  3 omega  -12.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4204   77.0000   90.0000 94

  4 omega  -50.00   44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  -77.0000  -30.0000 94

  5 omega   38.00   66.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  179.0000 -120.0000 28

  6 omega  -29.00   11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.0454  -77.0000  120.0000 40
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0373677000
_diffrn_orient_matrix_UB_12      0.0410018000
_diffrn_orient_matrix_UB_13      -0.0220881000
_diffrn_orient_matrix_UB_21      0.0528676000
_diffrn_orient_matrix_UB_22      -0.0379552000
_diffrn_orient_matrix_UB_23      0.0344837000
_diffrn_orient_matrix_UB_31      0.0313778000
_diffrn_orient_matrix_UB_32      -0.0406238000
_diffrn_orient_matrix_UB_33      -0.0504983000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         3.169
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0297P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4318
_reflns_number_total             4875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0169_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107222
_shelx_estimated_absorpt_t_max   0.674
_shelx_estimated_absorpt_t_min   0.494
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
;
_shelx_res_checksum              19264
_shelx_hkl_checksum              61277
_olex2_submission_special_instructions 'No special instructions were received'