F···H−N and MeO···H−N Hydrogen-Bonding in the Solid States of Aromatic Amides and Hydrazides: A Comparison Study
Zhu, Yuan-Yuan; Wu, Jing; Li, Chuang; Zhu, Jiang; Hou, Jun-Li; Li, Chang-Zhi; Jiang, Xi-Kui; Li, Zhan-Ting; Crystal Growth & Design 7 (2007) 1490–; doi:10.1021/cg070257+

data_4511352
_publ_section_title
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 F&#x00B7;&#x00B7;&#x00B7;H&#x2212;N and
 MeO&#x00B7;&#x00B7;&#x00B7;H&#x2212;N Hydrogen-Bonding in the Solid
 States of Aromatic Amides and Hydrazides:&#x00A0; A Comparison Study
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1490
_journal_paper_doi               10.1021/cg070257+
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C14 H10 Cl2 N2 O2'
_chemical_formula_weight         309.14
_space_group_IT_number           2
_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_creation_method           SHELXL-97
_cell_angle_alpha                88.794(3)
_cell_angle_beta                 81.757(3)
_cell_angle_gamma                88.045(3)
_cell_formula_units_Z            1
_cell_length_a                   4.8124(8)
_cell_length_b                   6.1524(11)
_cell_length_c                   11.728(2)
_cell_measurement_temperature    293(2)
_cell_volume                     343.41(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1087
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1825
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.474
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             158
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.08(2)
_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   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1265
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.0342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                1124
_reflns_number_total             1265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070257%2Bsi20070315_113010.cif
_cod_data_source_block           cd26477
_cod_original_cell_volume        343.40(10)
_cod_database_code               4511352