meso-Aryl Smaragdyrins: Novel Anion and Metal Receptors
Bashyam Sridevi; Seenichamy Jeyaprakash Narayanan; Rohini Rao; Tavarekere K. Chandrashekar; Ulrich Englich; Karin Ruhlandt-Senge; Inorganic Chemistry 39 (2000) 3669–3677; doi:10.1021/ic000031v

data_4321193
_publ_section_title
;
 meso-Aryl Smaragdyrins: Novel Anion and Metal Receptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3669
_journal_page_last               3677
_journal_paper_doi               10.1021/ic000031v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C43 H27 N4 O3 Rh'
_chemical_formula_weight         750.60
_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                69.09(6)
_cell_angle_beta                 78.78(6)
_cell_angle_gamma                77.02(5)
_cell_formula_units_Z            2
_cell_length_a                   11.836(8)
_cell_length_b                   12.495(9)
_cell_length_c                   12.670(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1692.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6259
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.553
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                4834
_reflns_number_total             5945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000031v_1.cif
_cod_data_source_block           final
_cod_original_cell_volume        1692.1(17)
_cod_database_code               4321193