Synthesis and properties of [Pt(4-CO2CH3-py)2(mnt)]: comparison of pyridyl and bipyridyl-based dyes for solar cells
Moorcraft, Lucy P.; Morandeira, Ana; Durrant, James R.; Jennings, James R.; Peter, Laurence M.; Parsons, Simon; Turner, Andrew; Yellowlees, Lesley J.; Robertson, Neil; Dalton Transactions  (2008) 6940–6947; doi:10.1039/b811943k

data_7004767
_publ_section_title
;
 Synthesis and properties of [Pt(4-CO2CH3-py)2(mnt)]: comparison of
 pyridyl and bipyridyl-based dyes for solar cells
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              6940
_journal_page_last               6947
_journal_paper_doi               10.1039/b811943k
_journal_year                    2008
_chemical_compound_source        'Lucy Moorcraft reaction XD1'
_chemical_formula_moiety         '[PtCl2(C7H7NO2)2]'
_chemical_formula_sum            'C14 H14 Cl2 N2 O4 Pt'
_chemical_formula_weight         540.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'Patterson in Cc'
_atom_sites_solution_secondary   difmap
_audit_creation_date             05-08-02
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0562(3)
_cell_length_b                   8.2030(2)
_cell_length_c                   15.3120(3)
_cell_measurement_reflns_used    6769
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.5
_cell_volume                     1625.99(6)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Dirdif
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'Omega and Phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9237
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    8.978
_exptl_absorpt_correction_T_max  0.280
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs v 2.10'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method
;
>From a mixtire of CH2Cl2 and heptane.
;
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    'riding/rotating group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                2084
_reflns_number_total             2175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811943k.txt
_cod_data_source_block           nr0508
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004767