Unusual {⋯HNC <sub>2</sub> O⋯HC <sub> <i>n</i> </sub> O}, <i>n</i> = 1 or 2, synthons predominate in the molecular packing of one-dimensional coordination polymers, {Cd[S <sub>2</sub> P(OR) <sub>2</sub> ] <sub>2</sub> ( <sup>3</sup> LH <sub>2</sub> )} <sub> <i>n</i> </sub> , for R = Me and Et, but are precluded when R = i-Pr; <sup>3</sup> LH <sub>2</sub> = <i>N</i> , <i>N</i> ′-bis(3-pyridylmethyl)oxalamide
Tan, Yee Seng; Yeo, Chien Ing; Kwong, Huey Chong; Tiekink, Edward R. T.; CrystEngComm 24 (2022) 2992–3004; doi:10.1039/D2CE00208F

data_1566631
_publ_section_title
;
 Unusual {&#x22EF;HNC <sub>2</sub> O&#x22EF;HC <sub> <i>n</i> </sub> O},
 <i>n</i> = 1 or 2, synthons predominate in the molecular packing of
 one-dimensional coordination polymers, {Cd[S <sub>2</sub> P(OR)
 <sub>2</sub> ] <sub>2</sub> ( <sup>3</sup> LH <sub>2</sub> )} <sub>
 <i>n</i> </sub> , for R = Me and Et, but are precluded when R = i-Pr;
 <sup>3</sup> LH <sub>2</sub> = <i>N</i> , <i>N</i>
 &#x2032;-bis(3-pyridylmethyl)oxalamide
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2992
_journal_page_last               3004
_journal_paper_doi               10.1039/D2CE00208F
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C22 H34 Cd N4 O6 P2 S4'
_chemical_formula_sum            'C22 H34 Cd N4 O6 P2 S4'
_chemical_formula_weight         753.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-01-29 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                82.436(3)
_cell_angle_beta                 77.672(3)
_cell_angle_gamma                64.113(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0611(3)
_cell_length_b                   9.2065(3)
_cell_length_c                   10.5703(4)
_cell_measurement_reflns_used    12867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7150
_cell_measurement_theta_min      4.2770
_cell_volume                     774.27(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         4.285
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0158
_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^)+(0.0184P)^2^+0.4290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2752
_reflns_number_total             2767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00208f2.cif
_cod_data_source_block           2
_cod_database_code               1566631
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.241
_shelx_estimated_absorpt_t_max   0.726
_shelx_res_checksum              68637
_shelx_hkl_checksum              26815