Platinum(II) phosphine and orotate complexes with aminopyridine co-ligands, and their molecular recognition via hydrogen bonding †
Xu, Xingling; James, Stuart L.; Mingos, D. Michael P.; White, Andrew J. P.; Williams, David J.; Journal of the Chemical Society, Dalton Transactions  (2000) 3783–; doi:10.1039/b000974l

data_7009437
_publ_section_title
;
 Platinum(II) phosphine and orotate complexes with aminopyridine
 co-ligands, and their molecular recognition via hydrogen
 bonding&#x200A;&#x2020;
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3783
_journal_paper_doi               10.1039/b000974l
_journal_year                    2000
_chemical_formula_sum            'C29 H48 Cl6 N8 O4 P2 Pt'
_chemical_formula_weight         1042.48
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.024(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.072(3)
_cell_length_b                   17.826(3)
_cell_length_c                   17.462(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      4.78
_cell_volume                     4249.7(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7778
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        10.48
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.73
_exptl_crystal_size_min          0.63
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7451
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_obs          0.0539
_refine_ls_shift/esd_max         -0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+3.7477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1416
_refine_ls_wR_factor_obs         0.1226
_reflns_number_observed          5309
_reflns_number_total             7454
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000974l.txt
_cod_data_source_block           MM9733
_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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+3.7477P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+3.7477P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4249.8(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C29 H48 N8 O4 P2 Cl6 Pt'
_cod_database_code               7009437