A new two-dimensional polymeric cadmium(II) complex containing dicyanamide bridging ligands
Lu, Yang; Liao, Wei-Qiang; Hua, Xiu-Ni; Acta Crystallographica Section C 73 (2017) 885–888; doi:10.1107/S2053229617013614

data_2020916
_publ_section_title
;
 A new two-dimensional polymeric cadmium(II) complex containing
 dicyanamide bridging ligands
;
_journal_coeditor_code           CU3115
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              885
_journal_page_last               888
_journal_paper_doi               10.1107/S2053229617013614
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C13 H22 N) [Cd (C2 N3)3]'
_chemical_formula_moiety         'C13 H22 N1 +, C6 Cd N9'
_chemical_formula_sum            'C19 H22 Cd N10'
_chemical_formula_weight         502.88
_chemical_name_systematic
;
Poly[benzyltriethylammonium
[tri-\m-dicyanamido-\k^6^<i>N</i>^1^:<i>N</i>^5^-cadmium(II)]]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.56(3)
_cell_angle_beta                 84.69(3)
_cell_angle_gamma                78.96(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3585(15)
_cell_length_b                   8.7960(18)
_cell_length_c                   17.619(3)
_cell_measurement_reflns_used    11505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.995
_cell_volume                     1098.8(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
PRPKAPPA (Ferguson, 1999)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11505
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.995
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       bulk
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.523
_refine_ls_extinction_coef       0.015
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                3230
_reflns_number_total             5034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3115sup1.cif
_cod_data_source_block           I
_cod_database_code               2020916
_shelx_hkl_checksum              67077
_shelx_res_checksum              26902
_cod_database_fobs_code 2020916