The shiny side of copper: bringing copper(i) light-emitting electrochemical cells closer to application
Keller, Sarah; Prescimone, Alessandro; La Placa, Maria-Grazia; Junquera-Hernández, José M.; Bolink, Henk J.; Constable, Edwin C.; Sessolo, Michele; Ortí, Enrique; Housecroft, Catherine E.; RSC Advances 10 (2020) 22631–22644; doi:10.1039/D0RA03824E

data_7240744
_publ_section_title
;
 The shiny side of copper: bringing copper(i) light-emitting
 electrochemical cells closer to application
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              22631
_journal_page_last               22644
_journal_paper_doi               10.1039/D0RA03824E
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        'Sarah Keller'
_chemical_formula_moiety         '[C49 H42 Cu1 F6 N2 O1 P3] + 1.5(C4 H10 O)'
_chemical_formula_sum            'C55 H57 Cu F6 N2 O2.5 P3'
_chemical_formula_weight         1056.52
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2018-11-19
_audit_creation_method           CRYSTALS_ver_14.61_build_7031
_audit_update_record
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                74.958(2)
_cell_angle_beta                 84.595(2)
_cell_angle_gamma                87.789(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7384(7)
_cell_length_b                   14.1543(10)
_cell_length_c                   18.9271(13)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    130
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4
_cell_volume                     2508.1(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30758
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.121
_diffrn_reflns_theta_min         2.426
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_recrystallization_method
; 
DCM / Et2O
;
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_platon_squeeze_details
;
this equates to 68 electrons per formula unit and that be rationalised as
1.5 Et2O molecules per formula unit.
All of the numbers and formulae in this cif file have been modified to keep
account of this result.
;
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9042
_refine_ls_number_restraints     602
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0005304
_refine_ls_shift/su_mean         0.0000183
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 3.33P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1501
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1498
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8371
_reflns_number_total             9047
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.20
_oxford_diffrn_Wilson_scale      79.39
_oxford_refine_ls_r_factor_ref   0.0521
_oxford_refine_ls_scale          0.12273(5)
_oxford_reflns_number_all        9047
_oxford_structure_analysis_title 'SK235_130K_0m in P-1'
_cod_data_source_file            d0ra03824e2.cif
_cod_data_source_block           SK235_130K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240738--7240744.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C55 H57 Cu1 F6 N2 O2.50 P3'
_cod_database_code               7240744
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)