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_7047706
_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         'C14 H26 Cu F6 N4, 2(Cl O4)'
_chemical_formula_sum            'C14 H26 Cl2 Cu F6 N4 O8'
_chemical_formula_weight         626.83
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-22 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                71.597(7)
_cell_angle_beta                 70.183(7)
_cell_angle_gamma                72.123(7)
_cell_formula_units_Z            1
_cell_length_a                   8.176(2)
_cell_length_b                   8.598(2)
_cell_length_c                   9.537(3)
_cell_measurement_reflns_used    6114
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.336
_cell_volume                     583.3(3)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD with Bruker Apex II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2362
_diffrn_reflns_av_unetI/netI     0.0943
_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       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12193
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.336
_diffrn_source                   'sealed fine-focus tube'
_diffrn_source_type              'Nonius Kappa CCD with Bruker Apex II CCD'
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS. Sheldrick, G. M. (2008). Bruker AXS Inc., Madison, WI, USA.'
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       prism
_exptl_crystal_F_000             319
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.235
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1753
_reflns_number_total             2055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03780a2.cif
_cod_data_source_block           cucyclamcf6_true
_cod_depositor_comments
'Adding full bibliography for 7047706--7047708.cif.'
_cod_database_code               7047706
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.756
_shelx_estimated_absorpt_t_min   0.718
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
;
_shelx_res_checksum              64041
_olex2_submission_special_instructions 'No special instructions were received'