Reversible recrystallization process of copper and silver thioacetamide‒halide coordination polymers and their basic building blocks
Troyano, J.; Perles, J.; Amo-Ochoa, P.; Martínez, J. I.; Zamora, F.; Delgado, S.; CrystEngComm 16 (2014) 8224–; doi:10.1039/C4CE00480A

data_7215282
_publ_section_title
;
 Reversible recrystallization process of copper and silver
 thioacetamide--halide coordination polymers and their basic building
 blocks
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8224
_journal_paper_doi               10.1039/C4CE00480A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C2 H5 Br Cu N S'
_chemical_formula_weight         218.58
_chemical_name_common            JA81
_space_group_crystal_system      trigonal
_space_group_IT_number           158
_space_group_name_Hall           'P 3 -2"c'
_space_group_name_H-M_alt        'P 3 c 1'
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   19.9588(8)
_cell_length_b                   19.9588(8)
_cell_length_c                   7.6768(4)
_cell_measurement_reflns_used    8152
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      27.9157
_cell_measurement_theta_min      3.3484
_cell_volume                     2648.4(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            38883
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    10.710
_exptl_absorpt_correction_T_max  0.15
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.696
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(18)
_refine_ls_extinction_coef       0.00140(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                2630
_reflns_number_total             3245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00480a2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7215282--7215285.cif.'
_cod_database_code               7215282