Crystal-to-crystal transformation in solid-state electrochemical doping of Cl−ions to the nanoporous neutral radical lithium phthalocyanine: revelation of electron‒electron correlations in the 1D half-filled system
Miyoshi, Yasuhito; Yoshikawa, Hirofumi; Awaga, Kunio; CrystEngComm 16 (2014) 9266–; doi:10.1039/C4CE01222D

data_7217775
_publ_section_title
;
 Crystal-to-crystal transformation in solid-state electrochemical doping
 of Cl&#x2212;ions to the nanoporous neutral radical lithium
 phthalocyanine: revelation of electron--electron correlations in the 1D
 half-filled system
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9266
_journal_paper_doi               10.1039/C4CE01222D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H16 Li Cl0.38 N8'
_chemical_formula_sum            'C32 H16 Cl0.38 Li N8'
_chemical_formula_weight         533.30
_chemical_melting_point          400
_chemical_name_common            'lithium phthalocyanine chloride'
_chemical_name_systematic
; 
lithium phthalocyanine chloride 
;
_space_group_IT_number           124
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      124
_symmetry_space_group_name_Hall  '-P 4 2c'
_symmetry_space_group_name_H-M   'P 4/m c 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                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.843(4)
_cell_length_b                   13.843(4)
_cell_length_c                   6.394(2)
_cell_measurement_reflns_used    2719
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1225.3(6)
_computing_molecular_graphics    Ortep3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8965
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             546.9
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0788P)^2^+0.6382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                664
_reflns_number_total             768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01222d1.cif
_cod_data_source_block           LiPcCl038
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '400K' was changed to '400' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217770--7217776.cif.
;
_cod_database_code               7217775