Copper coordination polymers constructed from thiazole-5-carboxylic acid: Synthesis, crystal structures, and structural transformation
Meundaeng, Natthaya; Rujiwatra, Apinpus; Prior, Timothy J.; Journal of Solid State Chemistry 245 (2017) 138–145; doi:10.1016/j.jssc.2016.10.009

data_1560690
_publ_section_title
;
 Copper coordination polymers constructed from thiazole-5-carboxylic acid:
 Synthesis, crystal structures, and structural transformation
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              138
_journal_page_last               145
_journal_paper_doi               10.1016/j.jssc.2016.10.009
_journal_volume                  245
_journal_year                    2017
_chemical_formula_moiety
;
C8 H4 Cu N2 O4 S2, H2 O
;
_chemical_formula_sum            'C8 H6 Cu N2 O5 S2'
_chemical_formula_weight         337.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 109.543(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7090(9)
_cell_length_b                   10.5806(6)
_cell_length_c                   12.8577(11)
_cell_measurement_reflns_used    10365
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.7
_cell_volume                     1116.54(17)
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_collection       'Stoe X-AREA'
_computing_data_reduction
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13558
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.246
_diffrn_reflns_theta_min         2.489
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2240
_reflns_number_total             2997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-245-138.cif
_cod_data_source_block           3heated
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560690
_shelx_estimated_absorpt_t_min   0.387
_shelx_estimated_absorpt_t_max   0.706
_shelx_res_checksum              62206
_shelx_hkl_checksum              43144