Pyrazine control of the supramolecular chemistry of iron(ii) and cobalt(ii) phthalocyanines
Janczak, Jan; Kubiak, Ryszard; CrystEngComm 12 (2010) 3599–; doi:10.1039/c003440a

data_7212679
_publ_section_title
;
 Pyrazine control of the supramolecular chemistry of iron(ii) and
 cobalt(ii) phthalocyanines
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3599
_journal_paper_doi               10.1039/c003440a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C68 H36 Co2 N18, C40 H24 Co N12'
_chemical_formula_sum            'C108 H60 Co3 N30'
_chemical_formula_weight         1954.65
_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                103.62(2)
_cell_angle_beta                 98.36(1)
_cell_angle_gamma                94.92(1)
_cell_formula_units_Z            1
_cell_length_a                   11.597(2)
_cell_length_b                   13.436(3)
_cell_length_c                   14.524(3)
_cell_measurement_reflns_used    1276
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.93
_cell_volume                     2159.1(8)
_computing_cell_refinement
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_data_collection
;
Oxford Diffraction Poland (2006). CrysAlis CCD, Version 171.32.6
;
_computing_data_reduction
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24306
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version 171.32.6
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    floatation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0074P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                5697
_reflns_number_total             9493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c003440a.txt
_cod_data_source_block           Co_Comp_III
_cod_database_code               7212679