A heterospin pressure sensor
Kseniya Yu. Maryunina; Xiao Zhang; Sadafumi Nishihara; Katsuya Inoue; Vitaly A. Morozov; Galina V. Romanenko; Victor I. Ovcharenko; Journal of Materials Chemistry C 3 (2015) 7788–7791; doi:10.1039/C5TC01005E

data_7234321
_publ_section_title
;
 A heterospin pressure sensor
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7788
_journal_page_last               7791
_journal_paper_doi               10.1039/C5TC01005E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C21 H19 Cu F12 N4 O6'
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_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.276(10)
_cell_length_b                   16.180(13)
_cell_length_c                   15.724(13)
_cell_measurement_temperature    306(2)
_cell_volume                     2957(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      306(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1675
_diffrn_reflns_av_unetI/netI     0.1920
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_number            37855
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.520
_diffrn_reflns_theta_min         2.866
_exptl_absorpt_coefficient_mu    0.856
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.300
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_refine_diff_density_max         0.319
_refine_diff_density_min         -0.210
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.2613
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_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^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7788.cif
_cod_data_source_block           111_XIVa-RTafter350
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7234321
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2013-3
_shelx_res_checksum              38055
_shelx_hkl_checksum              84843