Bipyridine conformations control the solid-state supramolecular chemistry of zinc(ii) phthalocyanine with bipyridines
Zeng, Qingdao; Wu, Dongxia; Wang, Chen; Lu, Jun; Ma, Baocheng; Shu, Chunying; Ma, Hongwei; Li, Yan; Bai, Chunli; CrystEngComm 7 (2005) 243–; doi:10.1039/b502587g

data_7203757
_publ_section_title
;
 Bipyridine conformations control the solid-state supramolecular
 chemistry of zinc(ii) phthalocyanine with bipyridines
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              243
_journal_paper_doi               10.1039/b502587g
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C82 H56 N20 O2 Zn2'
_chemical_formula_weight         1484.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.05(3)
_cell_angle_beta                 76.62(3)
_cell_angle_gamma                70.07(3)
_cell_formula_units_Z            1
_cell_length_a                   10.886(2)
_cell_length_b                   12.317(3)
_cell_length_c                   14.535(3)
_cell_measurement_reflns_used    15867
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.988
_cell_volume                     1652.4(8)
_computing_cell_refinement       'Rapid Auto (Rigaku 2001)'
_computing_data_collection       'Rapid Auto (Rigaku 2001)'
_computing_data_reduction        'Rapid Auto (Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Ragaku Raxis Rapid IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7474
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  1.1432
_exptl_absorpt_correction_T_min  0.8488
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscor
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                5737
_reflns_number_total             7474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502587g.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1652.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203757