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_4001686
_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         'C14 H12 Cl2 N2 O4 Pt1, C H2 Cl2'
_chemical_formula_sum            'C15 H14 Cl4 N2 O4 Pt'
_chemical_formula_weight         623.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-09-29
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 115.134(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2723(16)
_cell_length_b                   6.7511(7)
_cell_length_c                   17.6663(17)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     1865.0(3)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4073
_diffrn_reflns_theta_full        27.006
_diffrn_reflns_theta_max         27.006
_diffrn_reflns_theta_min         1.302
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.121
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.68
_refine_diff_density_min         -2.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000175
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 47.5 76.0 43.6 16.5 2.67 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1060
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1060
_reflns_limit_h_max              19
_reflns_limit_h_min              -22
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2998
_reflns_number_total             4073
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.136
_oxford_structure_analysis_title 'c04225 in P2(1)/c'
_cod_data_source_file            cm3018105_si_002.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C15 H14 Cl4 N2 O4 Pt1'
_cod_database_code               4001686