Two Crystal Structures Towards the Discotic Columnar Mesophase of (1,4,8,11,15,18,22,25-Octahexylphthalocyaninato)nickel
Helliwell, M.; Deacon, A.; Moon, K. J.; Powell, A. K.; Cook, M. J.; Acta Crystallographica Section B 53 (1997) 231–240; doi:10.1107/S0108768196013043

data_2101808
_publ_section_title
;
 Two Crystal Structures Towards the Discotic Columnar Mesophase of
 (1,4,8,11,15,18,22,25-Octahexylphthalocyaninato)nickel
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              231
_journal_page_last               240
_journal_paper_doi               10.1107/S0108768196013043
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C80 H112 N8 Ni'
_chemical_formula_weight         1244.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.185(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3470(13)
_cell_length_b                   37.2460(13)
_cell_length_c                   18.834(3)
_cell_measurement_reflns_used    'All data'
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      1.15
_cell_volume                     14186(3)
_computing_cell_refinement       ' DENZO and SCALEPACK (Otwinowski, 1988)'
_computing_data_reduction        ' DENZO and SCALEPACK (Otwinowski, 1988)'
_computing_publication_material
' SHELXL93 (Sheldrick, 1993) and TEXSAN (MSC, 1989)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      103(2)
_diffrn_measurement_device       'Station F2 at CHESS'
_diffrn_measurement_method       '\f oscillation'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.504
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85873
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       needle
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.958
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.103
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1685
_refine_ls_number_reflns         16769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_obs          0.0687
_refine_ls_shift/esd_max         0.29
_refine_ls_shift/esd_mean        0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+15.7879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2117
_refine_ls_wR_factor_obs         0.1599
_reflns_number_observed          16769
_reflns_number_total             26811
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            an0534.cif
_cod_data_source_block           pcbn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+15.7879P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+15.7879P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14186.(3)
_cod_database_code               2101808