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_7234323
_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                84.159(7)
_cell_angle_beta                 74.197(6)
_cell_angle_gamma                87.610(7)
_cell_formula_units_Z            4
_cell_length_a                   12.0934(12)
_cell_length_b                   15.3697(17)
_cell_length_c                   15.9466(15)
_cell_measurement_reflns_used    2372
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.26
_cell_measurement_theta_min      2.89
_cell_volume                     2836.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.717
_diffrn_measured_fraction_theta_max 0.725
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.717
_diffrn_reflns_Laue_measured_fraction_max 0.725
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10031
_diffrn_reflns_point_group_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.725
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.206
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  0.4351
_exptl_absorpt_correction_T_min  0.2525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         7363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0853
_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^)+(0.1589P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2773
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3999
_reflns_number_total             7363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7788.cif
_cod_data_source_block           150s
_cod_database_code               7234323
_shelxl_version_number           2014/6
_shelx_res_checksum              58861
_shelx_hkl_checksum              18288