The crystal structure of tris(μ2-1,3-bis(4,4,4-trifluoro-3-oxido-1-(oxo)but-2-en-1-yl)phenyl-κ4 O,O′:O′′,O′′′)-bis(1,2-dimethoxyethane-κ2 O,O′)dicerium(III), C50H38F18O16Ce2
Liu, Yang; Shi, Jing; Hou, YanJun; Chu, WenYi; Sun, ZhiZhong; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1229–1231; doi:10.1515/ncrs-2016-0143

data_8107153
_publ_section_title
;
 The crystal structure of
 tris(\m2-1,3-bis(4,4,4-trifluoro-3-oxido-1-(oxo)but-2-en-1-yl)phenyl-\k4
 O,O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)-bis(1,2-dimethoxyethane-\k2
 O,O&#x2032;)dicerium(III), C50H38F18O16Ce2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1229
_journal_page_last               1231
_journal_paper_doi               10.1515/ncrs-2016-0143
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C50 H38 Ce2 F18 O16'
_chemical_formula_sum            'C50 H38 Ce2 F18 O16'
_chemical_formula_weight         1517.04
_chemical_name_systematic
; 
tris(\m2-1,3-bis(4,4,4-Trifluoro-3-oxido-1-(oxo)but-2-en-1-yl)phenyl)-
bis(1,2-dimethoxyethane-O,O')-di-Cerium(iii) 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.285(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.589(3)
_cell_length_b                   13.118(2)
_cell_length_c                   29.118(5)
_cell_measurement_reflns_used    6534
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.3266
_cell_measurement_theta_min      2.4953
_cell_volume                     5949.8(18)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXTL [7]'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23328
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  0.7363
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+23.9311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                6502
_reflns_number_total             7330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0143_suppl.cif
_cod_data_source_block           hdc_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8107153