Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.
Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil; Physical chemistry chemical physics : PCCP 22 (2020) 17668–17676; doi:10.1039/d0cp03280h

data_7240937
_publ_section_title
;
 Probing the structural and electronic response of Magnus green salt
 compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H,
 CH<sub>3</sub>) to pressure.
;
_journal_issue                   31
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              17668
_journal_page_last               17676
_journal_paper_doi               10.1039/d0cp03280h
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_weight         600.11
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.97809(14)
_cell_length_b                   8.97809(14)
_cell_length_c                   6.4585(3)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    293
_cell_measurement_theta_max      73
_cell_measurement_theta_min      7
_cell_volume                     520.59(3)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2295
_diffrn_reflns_theta_full        67.812
_diffrn_reflns_theta_max         72.916
_diffrn_reflns_theta_min         6.975
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    58.572
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.73
_refine_diff_density_min         -2.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1324
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         283
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.0010697
_refine_ls_shift/su_mean         0.0000706
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 18.1 30.5 19.0 8.76 2.28 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0885
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0885
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                244
_reflns_number_total             285
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0597
_oxford_refine_ls_scale          0.09152(18)
_oxford_reflns_number_all        283
_cod_data_source_file            d0cp03280h2.cif
_cod_data_source_block           MagNH3_ambient
_cod_depositor_comments
'Adding full bibliography for 7240937--7240954.cif.'
_cod_original_sg_symbol_Hall     '-P 4 2n '
_cod_original_sg_symbol_H-M      'P 4/m n c '
_cod_database_code               7240937
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)