Synthesis, structure and non-linear optical properties of l-argininium perrhenate crystal
Isakov, Dmitry; de Matos Gomes, Etelvina; Belsley, Michael Scott; Rodrigues, Vitor Hugo; Ramalho Costa, Maria Margarida; CrystEngComm 14 (2012) 3767–; doi:10.1039/c2ce06652a

data_7207830
_publ_section_title
;
 Synthesis, structure and non-linear optical properties of l-argininium
 perrhenate crystal
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3767
_journal_paper_doi               10.1039/c2ce06652a
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C6 H15 N4 O2 1+, Re O4 1-'
_chemical_formula_sum            'C6 H15 N4 O6 Re'
_chemical_formula_weight         425.42
_chemical_name_common            'l-argininium perrhenate'
_chemical_name_systematic
;
l-argininium perrhenate
;
_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                   5.0901(3)
_cell_length_b                   13.9239(6)
_cell_length_c                   16.8234(8)
_cell_measurement_reflns_used    7498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1874
_cell_measurement_theta_min      2.8291
_cell_volume                     1192.34(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX-II software (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36430
_diffrn_reflns_theta_full        36.63
_diffrn_reflns_theta_max         36.63
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.216
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.605369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.2
_refine_diff_density_max         6.534
_refine_diff_density_min         -3.687
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+4.5869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                4917
_reflns_number_total             5840
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce06652a.txt
_cod_data_source_block           LARe
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7207830