Weak interactions cause selective cocrystal formation of lanthanide nitrates and tetra-2-pyridinylpyrazine
Zeng, Cheng-Hui; Wu, Haiming; Luo, Zhixun; Yao, Jiannian; CrystEngComm 20 (2018) 1123–; doi:10.1039/C7CE02098H

data_7230033
_publ_section_title
;
 Weak interactions cause selective cocrystal formation of lanthanide
 nitrates and tetra-2-pyridinylpyrazine
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1123
_journal_paper_doi               10.1039/C7CE02098H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C24 H18 Er N11 O15'
_chemical_formula_weight         867.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-30 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                111.07(3)
_cell_angle_beta                 91.16(3)
_cell_angle_gamma                101.61(3)
_cell_formula_units_Z            2
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_cell_length_b                   12.125(2)
_cell_length_c                   12.807(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4824
_cell_measurement_theta_min      1.7129
_cell_volume                     1491.7(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18768
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.908
_exptl_absorpt_correction_T_max  0.8223
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             854
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_refine_ls_R_factor_all          0.0334
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+1.3077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                6484
_reflns_number_total             6781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce02098h2.cif
_cod_data_source_block           2-Er
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230030--7230033.cif.
;
_cod_original_cell_volume        1491.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7230033