Influence of the cation size on the second harmonic generation response of chiral A(VO2)2(PO4)·3H2O (A = K+, NH4+and Rb+)
Gautier, R.; Auguste, S.; Clevers, S.; Dupray, V.; Coquerel, G.; Le Fur, E.; CrystEngComm 16 (2014) 10902–; doi:10.1039/C4CE01847H

data_7218405
_publ_section_title
;
 Influence of the cation size on the second harmonic generation response
 of chiral A(VO2)2(PO4)&#x00B7;3H2O (A = K+, NH4+and Rb+)
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10902
_journal_paper_doi               10.1039/C4CE01847H
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'O9 P V2, 2(O), K'
_chemical_formula_sum            'K O11 P V2'
_chemical_formula_weight         347.95
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-11-22T06:30:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.12030(10)
_cell_length_b                   10.1782(2)
_cell_length_c                   12.3477(3)
_cell_measurement_reflns_used    9473
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.032
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     894.86(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.100616
_diffrn_orient_matrix_UB_12      -0.464573E-1
_diffrn_orient_matrix_UB_13      0.415458E-1
_diffrn_orient_matrix_UB_21      0.539388E-1
_diffrn_orient_matrix_UB_22      -0.865715E-1
_diffrn_orient_matrix_UB_23      -0.223392E-1
_diffrn_orient_matrix_UB_31      0.818015E-1
_diffrn_orient_matrix_UB_32      -0.582E-4
_diffrn_orient_matrix_UB_33      0.658313E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15601
_diffrn_reflns_theta_full        32
_diffrn_reflns_theta_max         32
_diffrn_reflns_theta_min         3.86
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+1.4939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                2950
_reflns_number_total             3096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01847h1.cif
_cod_data_source_block           import
_cod_depositor_comments
'Adding full bibliography for 7218404--7218405.cif.'
_cod_database_code               7218405