Evaluating the crystalline orbital hierarchy and high-pressure structure–property response of an extended-ligand platinum(ii) bis(1,2-dioximato) complex
Richardson, Jonathan G.; Broadhurst, Edward T.; Benjamin, Helen; Morrison, Carole A.; Moggach, Stephen A.; Robertson, Neil; CrystEngComm 23 (2021) 6359–6364; doi:10.1039/D1CE00892G

data_7243382
_publ_section_title
;
 Evaluating the crystalline orbital hierarchy and high-pressure
 structure--property response of an extended-ligand platinum(ii)
 bis(1,2-dioximato) complex
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6359
_journal_page_last               6364
_journal_paper_doi               10.1039/D1CE00892G
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H43 N4 O4 Pt1'
_chemical_formula_sum            'C28 H43 N4 O4 Pt'
_chemical_formula_weight         694.76
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2021-06-30
_audit_creation_method           CRYSTALS_ver_14.61_build_6999
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.32170(4)
_cell_length_b                   4.700700(10)
_cell_length_c                   27.45730(3)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     2622.892(8)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         760000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.454
_diffrn_measured_fraction_theta_max 0.447
_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  0.083
_diffrn_reflns_av_unetI/netI     0.123
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9015
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         3.582
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.392
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.81
_refine_diff_density_min         -2.97
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 617 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.457(15)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1400
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0015335
_refine_ls_shift/su_mean         0.0003610
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F) + ( 0.00P)^2^ + 0.24P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1652
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.0680
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              -33
_reflns_number_gt                1452
_reflns_number_total             2237
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.13
_oxford_diffrn_Wilson_scale      8920.87
_oxford_refine_ls_r_factor_ref   0.0565
_oxford_refine_ls_scale          0.01637(3)
_oxford_reflns_number_all        1452
_cod_data_source_file            d1ce00892g2.cif
_cod_data_source_block           PtBQD_076GPa
_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 7243381--7243384.cif.
;
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C28 H43 N4 O4 Pt1'
_cod_database_code               7243382
_oxford_refine_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_hooft_y                  0.46(2)
_oxford_bijvoet_difference       0.457(15)
_oxford_refined_flack_x          0.43(4)