Formation and crystal structure of an unexpected inclusion complex of a metal-free phthalocyanine and oxalic acidElectronic supplementary information (ESI) available: experimental procedure to prepare compound 3 and its characterising data. See http://www.rsc.org/suppdata/cc/b1/b111133g/
Liu, Wei; Lee, Chi-Hang; Li, Hung-Wing; Lam, Chi-Keung; Wang, Jinzhi; Mak, Thomas C. W.; Ng, Dennis K. P.; Chemical Communications  (2002) 628–; doi:10.1039/b111133g

data_7114307
_publ_section_title
;
 Formation and crystal structure of an unexpected inclusion complex of a
 metal-free phthalocyanine and oxalic acidElectronic supplementary
 information (ESI) available: experimental procedure to prepare compound 3
 and its characterising data. See
 http://www.rsc.org/suppdata/cc/b1/b111133g/
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              628
_journal_paper_doi               10.1039/b111133g
_journal_year                    2002
_chemical_formula_sum            'C62 H76 N8 O8'
_chemical_formula_weight         1061.31
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.911(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8962(15)
_cell_length_b                   8.8141(9)
_cell_length_c                   21.695(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2994.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       'omega scan'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13406
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic plate'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0030(16)
_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   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.588
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1436P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                2594
_reflns_number_total             4160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111133g.txt
_cod_data_source_block           eu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2994.4(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114307