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_7234320
_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'
_chemical_formula_weight         714.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                84.871(2)
_cell_angle_beta                 74.034(2)
_cell_angle_gamma                87.117(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2761(6)
_cell_length_b                   15.8132(7)
_cell_length_c                   15.8350(8)
_cell_measurement_temperature    306(2)
_cell_volume                     2942.5(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      306(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.750
_exptl_absorpt_coefficient_mu    0.860
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         14542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0445P)^2^+1.1737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7050
_reflns_number_total             14542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7788.cif
_cod_data_source_block           222_XIVa-RTbefore350
_cod_original_formula_sum        'C21 H19 Cu1 F12 N4 O6'
_cod_database_code               7234320
_shelxl_version_number           2014/6
_shelx_res_checksum              69408
_shelx_hkl_checksum              91319