Alignment of Acentric Units in Infinite Chains: A “Lock and Key” Model
Gautier, Romain; Poeppelmeier, Kenneth R.; Crystal Growth & Design 13 (2013) 4084–; doi:10.1021/cg400908f

data_4508230
_publ_section_title
;
 Alignment of Acentric Units in Infinite Chains: A &#x201C;Lock and
 Key&#x201D; Model
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4084
_journal_paper_doi               10.1021/cg400908f
_journal_volume                  13
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H12 Cu F5 N2 Nb O3 '
_chemical_formula_sum            'C10 H12 Cu F5 N2 Nb O3'
_chemical_formula_weight         459.67
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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             2012-02-14T15:38:50-00:00
_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                   7.8427(3)
_cell_length_b                   14.3190(5)
_cell_length_c                   12.3773(4)
_cell_measurement_reflns_used    8662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.3401
_cell_measurement_theta_min      2.9614
_cell_measurement_wavelength     0.71073
_cell_volume                     1389.97(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.975
_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      0.510773E-2
_diffrn_orient_matrix_UB_12      0.553096E-1
_diffrn_orient_matrix_UB_13      -0.508298E-1
_diffrn_orient_matrix_UB_21      -0.462312E-2
_diffrn_orient_matrix_UB_22      -0.587314E-1
_diffrn_orient_matrix_UB_23      -0.478907E-1
_diffrn_orient_matrix_UB_31      -0.12732
_diffrn_orient_matrix_UB_32      0.435147E-2
_diffrn_orient_matrix_UB_33      -0.300196E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13460
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         36.34
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.875
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0030(3)
_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   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+1.0568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                3151
_reflns_number_total             3397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400908f_si_003.cif
_cod_data_source_block           rg20e_0m
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_database_code               4508230