A new three-dimensional anionic cadmium(II) dicyanamide network
Li, Qiang; Wang, Hui-Ting; Acta Crystallographica Section C 70 (2014) 1054–1056; doi:10.1107/S2053229614022360

data_2019700
_publ_section_title
;
 A new three-dimensional anionic cadmium(II) dicyanamide network
;
_journal_coeditor_code           BG3186
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1054
_journal_page_last               1056
_journal_paper_doi               10.1107/S2053229614022360
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C4 H12 P) [Cd (C2 N3)2 Cl]'
_chemical_formula_moiety         'C4 H12 P +, C4 Cd Cl N6 -'
_chemical_formula_sum            'C8 H12 Cd Cl N6 P'
_chemical_formula_weight         371.07
_chemical_name_systematic
'Poly[tetramethylphosphonium [\m-chlorido-di-\m-dicyanamido-\k^4^<i>N</i>^1^:<i>N</i>^5^-cadmium(II)]]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8694(18)
_cell_length_b                   17.827(4)
_cell_length_c                   9.4062(19)
_cell_measurement_reflns_used    8983
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.00
_cell_volume                     1420.4(6)
_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
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       '\w scans'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9731
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClearl Rigaku, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.2889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                2781
_reflns_number_total             3255
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg3186sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019700.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019700
_cod_database_fobs_code          2019700