The effects of strong Lewis-base reagents on supramolecular hydrogen bonding of meso-tetra(carboxyphenyl)porphyrins
Lipstman, Sophia; Muniappan, Sankar; George, Sumod; Goldberg, Israel; CrystEngComm 8 (2006) 601–; doi:10.1039/b608852j

data_7203543
_publ_section_title
;
 The effects of strong Lewis-base reagents on supramolecular hydrogen
 bonding of meso-tetra(carboxyphenyl)porphyrins
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              601
_journal_paper_doi               10.1039/b608852j
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C56 H35 N5 O10 Ru, 2(C7 H7 N O)'
_chemical_formula_sum            'C70 H49 N7 O12 Ru'
_chemical_formula_weight         1281.23
_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                100.3053(15)
_cell_angle_beta                 104.992(2)
_cell_angle_gamma                98.599(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3278(5)
_cell_length_b                   11.8814(5)
_cell_length_c                   18.0329(9)
_cell_measurement_reflns_used    5914
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.41
_cell_volume                     2057.88(17)
_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-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.4 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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13123
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0069(17)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1194P)^2^+0.6334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                5340
_reflns_number_total             7123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B608852J.txt
_cod_data_source_block           Compound-3
_cod_original_cell_volume        2057.87(17)
_cod_database_code               7203543