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_4511809
_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_absolute_configuration rm
_chemical_formula_moiety         'C6 H8 N2 O5 Co, H2 O'
_chemical_formula_sum            'C6 H10 Co N2 O6'
_chemical_formula_weight         265.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0873(4)
_cell_length_b                   8.9751(9)
_cell_length_c                   16.8198(15)
_cell_measurement_reflns_used    681
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      52.2352
_cell_measurement_theta_min      4.9351
_cell_volume                     918.94(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.2937
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Onyx, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1229
_diffrn_reflns_theta_full        51.96
_diffrn_reflns_theta_max         51.96
_diffrn_reflns_theta_min         5.26
_exptl_absorpt_coefficient_mu    14.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21158
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         875
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1229P)^2^+0.2968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                803
_reflns_number_total             875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500925x_si_007.cif
_cod_data_source_block           Compound_2_Co
_cod_depositor_comments
'Adding full bibliography for 4511807--4511812.cif.'
_cod_database_code               4511809