Nonlinear Active Materials: An Illustration of Controllable Phase Matchability
Hongcheng Lu; Romain Gautier; Martin D. Donakowski; T.Thao Tran; Bryce W. Edwards; Juan C. Nino; P. Shiv Halasyamani; Zhengtang Liu; Kenneth R. Poeppelmeier; Journal of the American Chemical Society 135 (2013) 11942–11950; doi:10.1021/ja4050604

data_4120259
_publ_contact_author_address
;
Department of Chemistry
Northwestern University
Evanston    
IL,USA
;
_publ_contact_author_email       krp@northwestern.edu
_publ_contact_author_name        'Kenneth R. Poeppelmeier'
_publ_contact_author_phone       01(847)491-3505
_publ_section_title
;
 Nonlinear Active Materials: An Illustration of Controllable Phase
 Matchability
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11942
_journal_page_last               11950
_journal_paper_doi               10.1021/ja4050604
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H10 N3, Nb1 O1 F4'
_chemical_formula_sum            'C10 H10 F4 N3 Nb O'
_chemical_formula_weight         357.12
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_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             2013-01-03T12:01:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.3866(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2084(5)
_cell_length_b                   3.98043(9)
_cell_length_c                   15.7991(4)
_cell_measurement_reflns_used    1789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0934
_cell_measurement_theta_min      4.603
_cell_measurement_wavelength     1.54178
_cell_volume                     1198.79(5)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1.942
_diffrn_measured_fraction_theta_max 1.942
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.196877E-1
_diffrn_orient_matrix_UB_12      -0.162494E-1
_diffrn_orient_matrix_UB_13      -0.501661E-1
_diffrn_orient_matrix_UB_21      0.483789E-1
_diffrn_orient_matrix_UB_22      -0.185947E-1
_diffrn_orient_matrix_UB_23      0.445608E-1
_diffrn_orient_matrix_UB_31      -0.487776E-2
_diffrn_orient_matrix_UB_32      -0.250013
_diffrn_orient_matrix_UB_33      -0.536866E-4
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3756
_diffrn_reflns_theta_full        67.4
_diffrn_reflns_theta_max         67.4
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    8.682
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       platelet
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1965
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.1589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                1945
_reflns_number_total             1965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4050604_si_002_1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1198.80(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4120259