Structures and phase transitions in molecular complexes containing tetrafluoroboric acid and tetramethylpyrazine
Rok, M.; Szklarz, P.; Bator, G.; CrystEngComm 20 (2018) 5772–; doi:10.1039/C8CE01231H

data_7237069
_publ_section_title
;
 Structures and phase transitions in molecular complexes containing
 tetrafluoroboric acid and tetramethylpyrazine
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5772
_journal_paper_doi               10.1039/C8CE01231H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C16 H26 B2 F8 N4'
_chemical_formula_weight         448.03
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2b 2ac'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-17 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_theta_min      3.1012
_cell_volume                     4107.9(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.565
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         36.780
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_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
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_exptl_crystal_description       block
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0980P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ct1
_cod_database_code               7237069
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              20842