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_7217941
_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 Ag Br N S'
_chemical_formula_weight         262.91
_chemical_name_common            AgBrTAA_py
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                90
_cell_formula_units_Z            4
_cell_length_a                   8.9917(2)
_cell_length_b                   8.4982(2)
_cell_length_c                   7.7639(2)
_cell_measurement_reflns_used    129
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      20.0691
_cell_measurement_theta_min      3.3243
_cell_volume                     593.26(2)
_computing_cell_refinement       'APEX2 v2010.9-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6569
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    10.341
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    2.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                618
_reflns_number_total             726
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7215285
_cod_data_source_file            c4ce00480a2.cif
_cod_data_source_block           I
_cod_database_code               7217941