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_7240949
_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         'C4 H20 N4 Pt, Cl4 Pt'
_chemical_formula_sum            'C4 H20 Cl4 N4 Pt2'
_chemical_formula_weight         656.22
_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             2020-06-11
_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                   10.35151(12)
_cell_length_b                   10.35151(12)
_cell_length_c                   6.4977(2)
_cell_measurement_reflns_used    1175
_cell_measurement_temperature    293
_cell_measurement_theta_max      74
_cell_measurement_theta_min      6
_cell_volume                     696.25(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.077
_diffrn_reflns_av_unetI/netI     0.061
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3522
_diffrn_reflns_theta_full        74.277
_diffrn_reflns_theta_max         75.793
_diffrn_reflns_theta_min         6.046
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    43.900
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.90
_refine_diff_density_min         -2.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9642
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         394
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0005849
_refine_ls_shift/su_mean         0.0000374
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.09P)^2^ + 4.03P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1428
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1428
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                285
_reflns_number_total             397
_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   0.0578
_oxford_refine_ls_scale          0.2870(13)
_oxford_reflns_number_all        394
_cod_data_source_file            d0cp03280h2.cif
_cod_data_source_block           MagNMe_ambient
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240937--7240954.cif.
;
_cod_original_cell_volume        696.25(3)
_cod_original_sg_symbol_Hall     '-P 4 2n '
_cod_original_sg_symbol_H-M      'P 4/m n c '
_cod_database_code               7240949
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)