Effect of Axial Interactions on the Formation of Mesophases: Comparison of the Phase Behavior of Dialkyl 2,2′-bipyridyl-4,4′-dicarboxylate Complexes of Pt(II), Pt(IV), and Pt(II)/Pt(IV) Molecular Alloys
Allenbaugh, Rachel J.; Schauer, Cynthia K.; Josey, Amanda; Martin, James D.; Anokhin, Denis V.; Ivanov, Dimitri A.; Chemistry of Materials 24 (2012) 4517–; doi:10.1021/cm3018105

data_4001687
_publ_section_title
;
 Effect of Axial Interactions on the Formation of Mesophases: Comparison
 of the Phase Behavior of Dialkyl
 2,2&#x2032;-bipyridyl-4,4&#x2032;-dicarboxylate Complexes of Pt(II),
 Pt(IV), and Pt(II)/Pt(IV) Molecular Alloys
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4517
_journal_paper_doi               10.1021/cm3018105
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety         'C16 H16 Cl2 N2 O4 Pt '
_chemical_formula_sum            'C16 H16 Cl2 N2 O4 Pt'
_chemical_formula_weight         566.30
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.445(3)
_cell_angle_beta                 82.988(3)
_cell_angle_gamma                84.057(3)
_cell_formula_units_Z            4
_cell_length_a                   9.1145(4)
_cell_length_b                   14.6632(7)
_cell_length_c                   15.2749(7)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     1777.33(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12756
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    8.19
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076.65
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.037
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          4760
_reflns_number_total             6186
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            cm3018105_si_003.cif
_cod_data_source_block           c04233
_cod_depositor_comments
;
 Homogenising atom site labels in order to relate data from different loops.

 Antanas Vaitkus,
 2017-03-21

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1777.33(14)
_cod_original_formula_sum        'C16 H16 Cl2 N2 O4 Pt '
_cod_database_code               4001687