RE-p-halobenzoic acid–terpyridine complexes, Part II: structural diversity, supramolecular assembly, and luminescence properties in a series of p-bromobenzoic acid rare-earth hybrid materials
Ridenour, J. August; Carter, Korey P.; Butcher, Ray J.; Cahill, Christopher L.; CrystEngComm 19 (2017) 1172–; doi:10.1039/C6CE02355J

data_7227601
_publ_section_title
;
 RE-p-halobenzoic acid--terpyridine complexes, Part II: structural
 diversity, supramolecular assembly, and luminescence properties in a
 series of p-bromobenzoic acid rare-earth hybrid materials
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1172
_journal_paper_doi               10.1039/C6CE02355J
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C72 H50 Br6 N6 O14 Pr2'
_chemical_formula_weight         1984.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1741(16)
_cell_length_b                   29.6104(19)
_cell_length_c                   9.5656(6)
_cell_measurement_reflns_used    59462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.652
_cell_measurement_theta_min      4.758
_cell_volume                     7130.3(8)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Superflip (Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            55970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.367
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         1.375
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    4.781
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3856
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0516P)^2^+35.8326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4815
_reflns_number_total             6552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02355j2.cif
_cod_data_source_block           Complex_3Prime
_cod_depositor_comments
'Adding full bibliography for 7227579--7227602.cif.'
_cod_database_code               7227601
_shelx_res_checksum              90080