<i>catena</i>-Poly[[bis[[bis(3-aminopropyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''](thiocyanato-κ<i>N</i>)cadmium]-μ~4~-sulfato-κ^4^<i>O</i>,<i>O</i>:<i>O</i>',<i>O</i>'] methanol hemisolvate]
Boeckmann, Jan; Näther, Christian; Acta Crystallographica Section E 67 (2011) m1201–m1202; doi:10.1107/S1600536811031163

data_2231414
_publ_section_title
;
 <i>catena</i>-Poly[[bis[[bis(3-aminopropyl)amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''](thiocyanato-\k<i>N</i>)cadmium]-\m~4~-sulfato-\k^4^<i>O</i>,<i>O</i>:<i>O</i>',<i>O</i>']
 methanol hemisolvate]
;
_journal_coeditor_code           BT5596
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1201
_journal_page_last               m1202
_journal_paper_doi               10.1107/S1600536811031163
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd2 (N C S)2 (S O4) (C6 H17 N3)2], 0.5C H4 O'
_chemical_formula_moiety         'C14 H34 Cd2 N8 O4 S3, 0.5(C H4 O)'
_chemical_formula_sum            'C14.5 H36 Cd2 N8 O4.5 S3'
_chemical_formula_weight         715.49
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis[[bis(3-aminopropyl)amine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''](thiocyanato-\k<i>N</i>)cadmium]-
\m~4~-sulfato-\k^4^<i>O</i>,<i>O</i>:<i>O</i>',<i>O</i>'] methanol hemisolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                61.359(10)
_cell_angle_beta                 69.064(10)
_cell_angle_gamma                68.772(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6648(9)
_cell_length_b                   12.4441(12)
_cell_length_c                   12.9240(12)
_cell_measurement_reflns_used    13797
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.46
_cell_volume                     1367.3(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)
;
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12730
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.869
_refine_ls_extinction_coef       0.0113(8)
_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   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0508P)^2^+3.6107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4365
_reflns_number_total             5736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5596.cif
_cod_data_source_block           I
_cod_original_cell_volume        1367.3(2)
_cod_database_code               2231414
_cod_database_fobs_code          2231414