New assembly modes of porphyrin-based networks
Vinodu, Mikki; Goldberg, Israel; CrystEngComm 5 (2003) 204–; doi:10.1039/b304665f

data_7204676
_publ_section_title
;
 New assembly modes of porphyrin-based networks
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              204
_journal_paper_doi               10.1039/b304665f
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         '(C45 H33 Cl2 N5 O3), 3/4(C2 H4 Cl2)'
_chemical_formula_sum            'C46.5 H36 Cl3.5 N5 O3'
_chemical_formula_weight         836.88
_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                83.7610(10)
_cell_angle_beta                 77.3240(11)
_cell_angle_gamma                88.522(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0600(2)
_cell_length_b                   15.0390(4)
_cell_length_c                   16.8170(6)
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      1.94
_cell_volume                     1976.99(10)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9191
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.8839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            drak-brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         9191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+2.3130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                6198
_reflns_number_total             9191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304665f.txt
_cod_data_source_block           Compound-2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46.50 H36 Cl3.50 N5 O3'
_cod_database_code               7204676