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_7240948
_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                   10.3078(8)
_cell_length_b                   10.3078(8)
_cell_length_c                   6.4712(10)
_cell_measurement_reflns_used    549
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      3
_cell_volume                     687.57(13)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_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         250000
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  synchrotron
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1889
_diffrn_reflns_theta_full        14.624
_diffrn_reflns_theta_max         16.809
_diffrn_reflns_theta_min         2.541
_diffrn_source                   synchrotron
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_exptl_absorpt_correction_T_max  0.90
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_exptl_crystal_colour            green
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
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_refine_diff_density_min         -1.54
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         313
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0008314
_refine_ls_shift/su_mean         0.0000858
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 0.59P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2647
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.1305
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                204
_reflns_number_total             317
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.88
_oxford_diffrn_Wilson_scale      12.37
_oxford_refine_ls_r_factor_ref   0.0554
_oxford_refine_ls_scale          0.2209(6)
_oxford_reflns_number_all        316
_cod_data_source_file            d0cp03280h2.cif
_cod_data_source_block           MagNMe_025GPa
_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        687.57(15)
_cod_original_sg_symbol_Hall     '-P 4 2n '
_cod_original_sg_symbol_H-M      'P 4/m n c '
_cod_database_code               7240948
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)