Eu(III) Chiral Coordination Polymer with a Structural Transformation System.
Koiso, Naoyuki; Kitagawa, Yuichi; Nakanishi, Takayuki; Fushimi, Koji; Hasegawa, Yasuchika; Inorganic chemistry 56 (2017) 5741–5747; doi:10.1021/acs.inorgchem.7b00337

data_4345760
_publ_section_title
;
 Eu(III) Chiral Coordination Polymer with a Structural Transformation
 System.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5741
_journal_page_last               5747
_journal_paper_doi               10.1021/acs.inorgchem.7b00337
_journal_volume                  56
_journal_year                    2017
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C59 H35 Eu F18 O10 P2'
_chemical_formula_sum            'C59 H35 Eu F18 O10 P2'
_chemical_formula_weight         1459.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.9175(9)
_cell_length_b                   17.1766(9)
_cell_length_c                   21.6397(11)
_cell_measurement_reflns_used    27967
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.03
_cell_volume                     5916.5(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2053
_diffrn_reflns_av_unetI/netI     0.1865
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56563
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.028
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2896.00
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.95
_refine_diff_density_min         -1.02
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6114 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.016(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+-1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                5852
_reflns_number_total             13505
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7b00337_si_003.cif
_cod_data_source_block           Eu_hfa3_R-bidp
_cod_depositor_comments          'Adding full bibliography for 4345760.cif.'
_cod_database_code               4345760