Copper(ii) complexes for cysteine detection using <sup>19</sup>F magnetic resonance.
Enriquez, José S; Yu, Meng; Bouley, Bailey S.; Xie, Da; Que, Emily L.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15024–15030; doi:10.1039/c8dt03780a

data_7047708
_publ_section_title
;
 Copper(ii) complexes for cysteine detection using <sup>19</sup>F magnetic
 resonance.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15024
_journal_page_last               15030
_journal_paper_doi               10.1039/c8dt03780a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C18 H29 N4 F3, Cu 2+, 2 Cl O4 1-'
_chemical_formula_sum            'C18 H29 Cl2 Cu F3 N4 O8'
_chemical_formula_weight         620.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-22 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                87.878(7)
_cell_angle_beta                 84.964(8)
_cell_angle_gamma                88.185(6)
_cell_formula_units_Z            2
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_cell_length_b                   8.317(2)
_cell_length_c                   17.362(3)
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      2.36
_cell_volume                     1155.1(4)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26201
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.037
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         2.357
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. G. M. Sheldrick. Apex II release 2010, Bruker AXS, Inc.
;
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       prism
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0206P)^2^+0.9600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3244
_reflns_number_total             4074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03780a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7047706--7047708.cif.'
_cod_database_code               7047708
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              60646