Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.
Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil; Physical chemistry chemical physics : PCCP 22 (2020) 6677–6689; doi:10.1039/c9cp06749c

data_7240068
_publ_section_title
;
 Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii)
 complexes: an experimental and theoretical study of their insulator-metal
 transitions.
;
_journal_issue                   12
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              6677
_journal_page_last               6689
_journal_paper_doi               10.1039/c9cp06749c
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_formula_sum            'C12 H10 N4 O4 Pt'
_chemical_formula_weight         469.33
_chemical_melting_point          ?
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-29
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7525(3)
_cell_length_b                   20.6661(6)
_cell_length_c                   6.3580(2)
_cell_measurement_reflns_used    1602
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2
_cell_volume                     1281.43(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_unetI/netI     0.098
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6574
_diffrn_reflns_theta_full        26.483
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_min         1.971
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.973
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.98
_refine_diff_density_min         -1.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.6939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         724
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.0000485
_refine_ls_shift/su_mean         0.0000072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0788
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0788
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                479
_reflns_number_total             728
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      488.87
_oxford_refine_ls_r_factor_ref   0.0516
_oxford_refine_ls_scale          0.16123(14)
_oxford_reflns_number_all        724
_oxford_structure_analysis_title 'steve in Ibam'
_cod_data_source_file            c9cp06749c2.cif
_cod_data_source_block           PtBQD_ambient
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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 7240068--7240076.cif.
;
_cod_original_sg_symbol_Hall     '-I 2 2c '
_cod_original_sg_symbol_H-M      'I b a m '
_cod_original_formula_sum        'C12 H10 N4 O4 Pt1'
_cod_database_code               7240068
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)