True and quasi-isomorphism in tetrakis(acetonitrile)coinage metal(i) salts
Bąk, Joanna M.; Effendy,; Grabowsky, Simon; Lindoy, Leonard F.; Price, Jason R.; Skelton, Brian W.; White, Allan H.; CrystEngComm 15 (2013) 1125–; doi:10.1039/c2ce26824h

data_7209190
_publ_section_title
;
 True and quasi-isomorphism in tetrakis(acetonitrile)coinage metal(i)
 salts
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1125
_journal_paper_doi               10.1039/c2ce26824h
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H12 Ag N4, Cl O4'
_chemical_formula_sum            'C8 H12 Ag Cl N4 O4'
_chemical_formula_weight         371.54
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-02-21T13:04:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   24.2440(10)
_cell_length_b                   8.5678(5)
_cell_length_c                   20.6540(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.8
_cell_measurement_theta_min      2.43
_cell_volume                     4290.2(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        xtal_ADDREF_SORTRF
_computing_molecular_graphics    xtal
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            78407
_diffrn_reflns_theta_full        35.05
_diffrn_reflns_theta_max         35.05
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  .862
_exptl_absorpt_correction_T_min  .617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.273(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         18896
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.7729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                16029
_reflns_number_total             18896
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c2ce26824h.txt
_cod_data_source_block           p2moc
_cod_original_sg_symbol_Hall     P_2c_-2n
_cod_database_code               7209190