The crystal structure of [(tetra-μ 2-2,6-difluorobenzoato-κ 2 O:O′)-bis-(2,6-difluorobenzoato-κ 2 O:O′)-bis-(1,10-phenanthroline-κ 2 N:N′)]dierbium(III) C66H34N4O12F12Er2
Yu-Fei, Zhong; Wen-Min, Wang; Xiong-Xin, Peng; Guang-Ming, Bao; Chun-Yan, Hu; Hou-Qun, Yuan; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 473–475; doi:10.1515/ncrs-2019-0777

data_8105144
_publ_section_title
;
 The crystal structure of [(tetra-\m 2-2,6-difluorobenzoato-\k 2
 O:O&#x2032;)-bis-(2,6-difluorobenzoato-\k 2
 O:O&#x2032;)-bis-(1,10-phenanthroline-\k 2 N:N&#x2032;)]dierbium(III)
 C66H34N4O12F12Er2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               475
_journal_paper_doi               10.1515/ncrs-2019-0777
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C66 H34 Er2 F12 N4 O12'
_chemical_formula_weight         1637.49
_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
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.718(4)
_cell_angle_beta                 64.205(4)
_cell_angle_gamma                87.053(3)
_cell_formula_units_Z            1
_cell_length_a                   11.8934(5)
_cell_length_b                   12.0041(4)
_cell_length_c                   12.4578(5)
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1420
_cell_measurement_theta_min      3.0390
_cell_volume                     1480.09(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13931
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.319
_diffrn_reflns_theta_min         2.818
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       Stick
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.0971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5935
_reflns_number_total             6822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0777_suppl.cif
_cod_data_source_block           1954675
_cod_database_code               8105144
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.800