Expanding the tools available for direct ortho cupration ‒ targeting lithium phosphidocuprates
Harford, Philip J.; Haywood, Joanna; Smith, Matthew R.; Bhawal, Benjamin N.; Raithby, Paul R.; Uchiyama, Masanobu; Wheatley, Andrew E. H.; Dalton Transactions 41 (2012) 6148–; doi:10.1039/c2dt12415g

data_7018899
_publ_section_title
;
 Expanding the tools available for direct ortho cupration -- targeting
 lithium phosphidocuprates
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              6148
_journal_paper_doi               10.1039/c2dt12415g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C72 H60 Cu4 P6, 2(C16 H32 Li O4)'
_chemical_formula_sum            'C104 H124 Cu4 Li2 O8 P6'
_chemical_formula_weight         1955.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.4214(3)
_cell_length_b                   15.4214(3)
_cell_length_c                   25.0344(5)
_cell_measurement_reflns_used    7653
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4400
_cell_measurement_theta_min      3.4510
_cell_volume                     5156.03(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26194
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         30.4400
_diffrn_reflns_theta_min         3.4510
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.3097
_exptl_crystal_size_mid          0.2316
_exptl_crystal_size_min          0.1600
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+16.3542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                5027
_reflns_number_total             5271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12415g.txt
_cod_data_source_block           m
_cod_original_cell_volume        5156.0(3)
_cod_database_code               7018899