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_7212680
_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         'C40 H24 Fe N12'
_chemical_formula_sum            'C40 H24 Fe N12'
_chemical_formula_weight         728.56
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.26(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5301(19)
_cell_length_b                   19.6721(37)
_cell_length_c                   9.1369(18)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.52
_cell_volume                     1596.4(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.941
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17887
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.8713
_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    1.516
_exptl_crystal_density_meas      1.51
_exptl_crystal_density_method    floatation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0230P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                2086
_reflns_number_total             3533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c003440a.txt
_cod_data_source_block           Fe_Comp_I
_cod_original_cell_volume        1596.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212680