; Chemistry of Materials  (2003) –; doi:10.1021/cm034619m

data_4000338
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034619m
_journal_year                    2003
_chemical_formula_sum            'Cu Li2 P'
_chemical_formula_weight         108.39
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.0481(3)
_cell_length_b                   4.0481(3)
_cell_length_c                   7.7086(13)
_cell_measurement_reflns_used    1254
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      35.42
_cell_measurement_theta_min      2.64
_cell_volume                     109.40(2)
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  Bruker-APEX
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1350
_diffrn_reflns_theta_max         35.42
_diffrn_reflns_theta_min         5.29
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    10.228
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             100
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       0.080(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.505
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.505
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                114
_reflns_number_total             119
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               4000338