#------------------------------------------------------------------------------
#$Date: 2020-11-06 15:19:06 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240949.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7240949
loop_
_publ_author_name
'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'
_publ_section_title
;
 Probing the structural and electronic response of Magnus green salt
 compounds [Pt(NH₂R)₄][PtCl₄] (R = H,
 CH₃) 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       ω
_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/[σ²(F²) + ( 0.09P)² + 4.03P] 
 ,where P=(max(Fo²,0) + 2Fc²)/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>2.0σ(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)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 1.0000 0.0201 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.5000 0.0207 1.0000 Uani S T . . . .
Cl1 Cl 0.6982(3) 0.3954(3) 0.5000 0.0371 1.0000 Uani S T . . . .
N1 N 0.6706(10) 0.6020(10) 1.0000 0.0370 1.0000 Uani S T . . . .
C1 C 0.7989(11) 0.5415(11) 1.0000 0.0379 1.0000 Uani S T . . . .
H11 H 0.8604 0.6096 1.0000 0.0471 1.0000 Uiso RS . . . . .
H12 H 0.8104 0.4898 1.1194 0.0471 1.0000 Uiso R . . . . .
H13 H 0.6672 0.6515 1.1118 0.0541 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -4.5932 6.9264 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 3_655 Pt1 . N1 4_567 179.99 yes
N1 3_655 Pt1 . N1 2_667 90.00 yes
N1 4_567 Pt1 . N1 2_667 90.00 yes
N1 3_655 Pt1 . N1 . 90.00 yes
N1 4_567 Pt1 . N1 . 90.00 yes
N1 2_667 Pt1 . N1 . 179.99 yes
Cl1 2_666 Pt2 . Cl1 3_655 90.00 yes
Cl1 2_666 Pt2 . Cl1 4_566 90.00 yes
Cl1 3_655 Pt2 . Cl1 4_566 180.00 yes
Cl1 2_666 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.00 yes
Cl1 4_566 Pt2 . Cl1 . 90.00 yes
H13 6_557 N1 . Pt1 . 105.2 no
H13 6_557 N1 . C1 . 106.3 no
Pt1 . N1 . C1 . 123.9(7) yes
H13 6_557 N1 . H13 . 109.5 no
Pt1 . N1 . H13 . 105.2 no
C1 . N1 . H13 . 106.3 no
N1 . C1 . H12 6_557 110.8 no
N1 . C1 . H11 . 106.8 no
H12 6_557 C1 . H11 . 109.5 no
N1 . C1 . H12 . 110.8 no
H12 6_557 C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 3_655 2.057(10) yes
Pt1 . N1 4_567 2.057(10) yes
Pt1 . N1 2_667 2.057(10) yes
Pt1 . N1 . 2.057(10) yes
Pt2 . Cl1 2_666 2.320(3) yes
Pt2 . Cl1 3_655 2.320(3) yes
Pt2 . Cl1 4_566 2.320(3) yes
Pt2 . Cl1 . 2.320(3) yes
N1 . H13 6_557 0.890 no
N1 . C1 . 1.468(14) yes
N1 . H13 . 0.890 no
C1 . H12 6_557 0.950 no
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
