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_7209189
_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_formula_moiety         'C8 H12 Ag N4, F6 P'
_chemical_formula_sum            'C8 H12 Ag F6 N4 P'
_chemical_formula_weight         417.06
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-08-25T13:49:18-00:00
_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                   8.5321(4)
_cell_length_b                   20.7094(10)
_cell_length_c                   25.7690(10)
_cell_measurement_temperature    150(2)
_cell_volume                     4553.2(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_molecular_graphics    ORTEPII
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_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  0.084
_diffrn_reflns_av_unetI/netI     0.1279
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            95255
_diffrn_reflns_theta_full        37.56
_diffrn_reflns_theta_max         37.56
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.08
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         24028
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                9573
_reflns_number_total             24028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce26824h.txt
_cod_data_source_block           jp359x
_cod_original_sg_symbol_H-M      'p 21 21 21'
_cod_database_code               7209189