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_4120260
_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         '2(C10 H10 N3), F5 Nb O, 2(H2 O)'
_chemical_formula_sum            'C20 H24 F5 N6 Nb O3'
_chemical_formula_weight         584.36
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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_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             2013-07-07T10:19:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                63.3821(22)
_cell_angle_beta                 73.8095(20)
_cell_angle_gamma                80.3976(23)
_cell_formula_units_Z            1
_cell_length_a                   7.2697(4)
_cell_length_b                   9.0944(5)
_cell_length_c                   9.7580(5)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6673
_cell_measurement_theta_min      2.5081
_cell_measurement_wavelength     0.71069
_cell_volume                     553.23(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      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      -0.247392E-1
_diffrn_orient_matrix_UB_12      -0.98449E-1
_diffrn_orient_matrix_UB_13      -0.113576E-1
_diffrn_orient_matrix_UB_21      -0.580806E-1
_diffrn_orient_matrix_UB_22      0.735794E-1
_diffrn_orient_matrix_UB_23      -0.912228E-1
_diffrn_orient_matrix_UB_31      0.128766
_diffrn_orient_matrix_UB_32      0.758132E-2
_diffrn_orient_matrix_UB_33      -0.737121E-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  0.0236
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24126
_diffrn_reflns_theta_full        30.69
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         2.4
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.643
_refine_diff_density_min         -1.26
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.69(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.5308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.09
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                6335
_reflns_number_total             6668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4050604_si_002_2.cif
_cod_data_source_block           I
_cod_original_cell_volume        553.226(50)
_cod_database_code               4120260