Toward the Construction of 3D Dipeptide‒Metal Frameworks
Emami, Seyedali; Paz, Filipe A. Almeida; Mendes, Adélio; Gales, Luís; Crystal Growth & Design 14 (2014) 4777–; doi:10.1021/cg500925x

data_4511811
_publ_section_title
;
 Toward the Construction of 3D Dipeptide--Metal Frameworks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4777
_journal_paper_doi               10.1021/cg500925x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C20 H11 Cl3 F6 Fe O2'
_chemical_formula_weight         559.49
_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                87.036(16)
_cell_angle_beta                 89.136(16)
_cell_angle_gamma                71.771(10)
_cell_formula_units_Z            2
_cell_length_a                   7.350(4)
_cell_length_b                   8.248(5)
_cell_length_c                   17.977(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1033.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.8905
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.0497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3571
_reflns_number_total             4646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500925x_si_005.cif
_cod_data_source_block           shelx37b_2_4_6
_cod_depositor_comments
'Adding full bibliography for 4511807--4511812.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511811