Thermodynamically stable and metastable coordination polymers synthesized from solution and the solid state
Neumann, Tristan; Gallo, Gianpiero; Jess, Inke; Dinnebier, Robert E.; Näther, Christian; CrystEngComm 22 (2020) 184–194; doi:10.1039/C9CE01589B

data_7234964
_publ_section_title
;
 Thermodynamically stable and metastable coordination polymers synthesized
 from solution and the solid state
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              184
_journal_page_last               194
_journal_paper_doi               10.1039/C9CE01589B
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C8 H7 Cd N3 S2'
_chemical_formula_weight         321.69
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                71.108(11)
_cell_angle_beta                 78.415(11)
_cell_angle_gamma                74.975(11)
_cell_formula_units_Z            2
_cell_length_a                   5.8783(5)
_cell_length_b                   10.3023(10)
_cell_length_c                   10.5662(10)
_cell_measurement_reflns_used    8372
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.504
_cell_measurement_theta_min      3.364
_cell_volume                     579.92(10)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and Diamond (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8372
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.364
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  0.7991
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.684
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0570P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2268
_reflns_number_total             2609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01589b2.cif
_cod_data_source_block           3-Cd
_cod_depositor_comments
;Adding full bibliography for 7234964--7234970.cif.

 Adding full bibliography for 7234964--7234970.cif.
;
_cod_original_cell_volume        579.92(11)
_cod_database_code               7234964
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3259