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_2101807
_publ_contact_author
;
    Dr. Madeleine Helliwell
Department of Chemistry,
University of Manchester,
Oxford Road,
Manchester,
M13 9PL,
England.
;
_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
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 114.60(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.55(2)
_cell_length_b                   37.140(10)
_cell_length_c                   18.994(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      10.5
_cell_volume                     14464(16)
_computing_cell_refinement       'MSC/AFC (MSC, 1988)'
_computing_data_collection       'MSC/AFC (MSC, 1988)'
_computing_data_reduction        'TEXSAN (MSC, 1985)'
_computing_publication_material  'TEXSAN (MSC, 1989)'
_computing_structure_refinement  'TEXSAN (MSC, 1985)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12794
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.13
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.39
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5408.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.294
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     682
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.1650
_refine_ls_shift/esd_max         0.2140
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1347
_reflns_number_observed          3715
_reflns_number_total             10972
_reflns_observed_criterion       >2.50\s(I)
_cod_data_source_file            an0534.cif
_cod_data_source_block           S196E_UAE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00004|Fo|^2^]' 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) + 0.00004|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1446E1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C80 H112 N8 Ni '
_cod_database_code               2101807