Self-assembly of uniquely structured porphyrin network solids by charged N?H?Cl and N?H?O hydrogen bonds
Goldberg, Israel; Muniappan, Sankar; George, Sumod; Lipstman, Sophia; CrystEngComm 8 (2006) 784–; doi:10.1039/b611384b

data_7203611
_publ_section_title
;
 Self-assembly of uniquely structured porphyrin network solids by
 charged N?H?Cl and N?H?O hydrogen bonds
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              784
_journal_paper_doi               10.1039/b611384b
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C40 H30 N8, 2Cl, 2(I3)'
_chemical_formula_sum            'C40 H30 Cl2 I6 N8'
_chemical_formula_weight         1455.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 109.1133(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4525(4)
_cell_length_b                   20.8624(7)
_cell_length_c                   7.8359(2)
_cell_measurement_reflns_used    2554
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.41
_cell_volume                     2232.39(11)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9878
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.334
_exptl_absorpt_correction_T_max  0.6711
_exptl_absorpt_correction_T_min  0.4105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.643
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.00016(14)
_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   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                2023
_reflns_number_total             2764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611384b.txt
_cod_data_source_block           Compound-I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7203611