Understanding the Role of Helical Chains in the Formation of Noncentrosymmetric Solids
Paul A. Maggard; Charlotte L. Stern; Kenneth R. Poeppelmeier; Journal of the American Chemical Society 123 (2001) 7742–7743; doi:10.1021/ja016055y

data_4115645
_publ_section_title
;
 Understanding the Role of Helical Chains in the Formation of
 Noncentrosymmetric Solids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7742
_journal_page_last               7743
_journal_paper_doi               10.1021/ja016055y
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C2 H4 F2 Mo0.5 N O2 Zn0.5'
_chemical_formula_weight         192.72
_chemical_name_common            none
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           standard
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   7.2250(6)
_cell_length_b                   7.2250(6)
_cell_length_c                   16.438(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    153(2)
_cell_volume                     743.11(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Area Detector'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6865
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    3.749
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            transparent_yellow
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_description       cube
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.474(17)
_refine_ls_extinction_coef       0.0000(9)
_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   0.553
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.553
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          1.822
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+5.4436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                1191
_reflns_number_total             1215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016055y_s1.cif
_cod_data_source_block           s26kb
_cod_original_cell_volume        743.10(13)
_cod_original_formula_sum        'C2 H4 F2 Mo0.50 N O2 Zn0.50'
_cod_database_code               4115645