<i>catena</i>-Poly[[(<i>N</i>,<i>N</i>-dimethylcyanamide-κ<i>N</i>)lithium]-μ~3~-bromido]
Xie, Qianwen; Tong, Hongbo; Zhou, Meisu; Acta Crystallographica Section E 70 (2014) m69–m70; doi:10.1107/S1600536814001652

data_2239071
_publ_section_title
;
 <i>catena</i>-Poly[[(<i>N</i>,<i>N</i>-dimethylcyanamide-\k<i>N</i>)lithium]-\m~3~-bromido]
;
_journal_coeditor_code           SJ5383
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m69
_journal_page_last               m70
_journal_paper_doi               10.1107/S1600536814001652
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Li Br (C3 H6 N2)]'
_chemical_formula_moiety         'C3 H6 Br Li N2'
_chemical_formula_sum            'C3 H6 Br Li N2'
_chemical_formula_weight         156.85
_chemical_name_systematic
<i>catena</i>-Poly[[(<i>N</i>,<i>N</i>-dimethylcyanamide-\k<i>N</i>)lithium]-\m~3~-bromido]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.089(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2680(8)
_cell_length_b                   17.214(3)
_cell_length_c                   8.9685(17)
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.483
_cell_measurement_theta_min      2.366
_cell_volume                     648.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3498
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    6.215
_exptl_absorpt_correction_T_max  0.2410
_exptl_absorpt_correction_T_min  0.2196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.382
_refine_ls_extinction_coef       0.0053(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0285P)^2^+0.3312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                965
_reflns_number_total             1140
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sj5383sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239071
_cod_database_fobs_code          2239071