A three-dimensional cadmium(II) coordination polymer with unequal homochiral double-stranded concentric helical chains
Shi, Wei; Liu, Jian-Jun; Ou, Xiang-Ping; Huang, Chang-Cang; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615004258

data_2019896
_publ_section_title
;
 A three-dimensional cadmium(II) coordination polymer with unequal
 homochiral double-stranded concentric helical chains
;
_journal_coeditor_code           QS3042
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615004258
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cd2 (C7 H5 N6 O)2 (C2 H3 O2) (O H)], 0.75H2 O'
_chemical_formula_moiety         'C16 H14 Cd2 N12 O5, O.75(H2 O1)'
_chemical_formula_sum            'C16 H15.5 Cd2 N12 O5.75'
_chemical_formula_weight         690.70
_chemical_name_systematic
;Poly[[(\m~2~-acetato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>)(hydroxido-\k<i>O</i>)(\m~4~-5-nicotinamido-1<i>H</i>-1,2,3,4-tetrazol-1-ido-\k^5^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^:<i>N</i>^5^)(\m~3~-5-nicotinamido-1<i>H</i>-1,2,3,4-tetrazol-1-ido-\k^4^<i>N</i>^1^,<i>O</i>:<i>N</i>^2^:<i>N</i>^4^:<i>N</i>^5^)dicadmium(II)]
0.75-hydrate]
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.3384(19)
_cell_length_b                   13.3384(19)
_cell_length_c                   24.957(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3845.3(11)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2002)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2002)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2004)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32583
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.464
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.9243
_exptl_absorpt_correction_T_min  0.8207
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(RAPID-AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       block
_exptl_crystal_F_000             2025
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.948
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2636 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.057(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+13.0243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                5779
_reflns_number_total             5837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3042sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3845.3(13)
_cod_database_code               2019896
_cod_database_fobs_code          2019896
_shelx_hkl_checksum              92733
_shelx_res_checksum              86255
_shelxl_version_number           2014/6