Ether functionalised aminophosphines: synthesis and co-ordination chemistry of palladium(II) and platinum(II) complexes †
Burrows, Andrew D.; Mahon, Mary F.; Palmer, Mark T.; Journal of the Chemical Society, Dalton Transactions  (2000) 1669–; doi:10.1039/b001436m

data_7009504
_publ_section_title
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 Ether functionalised aminophosphines: synthesis and co-ordination
 chemistry of palladium(II) and platinum(II) complexes&#x200A;&#x2020;
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_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1669
_journal_paper_doi               10.1039/b001436m
_journal_year                    2000
_chemical_formula_sum            'C30 H36 Br N3 O4 P2 Pt'
_chemical_formula_weight         839.56
_chemical_name_systematic
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  ?

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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.576(2)
_cell_length_b                   24.119(5)
_cell_length_c                   14.306(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3190.2(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5596
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    5.790
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.234
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.129
_refine_ls_restrained_S_obs      1.184
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_obs          0.0325
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+3.1962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0949
_refine_ls_wR_factor_obs         0.0887
_reflns_number_observed          4518
_reflns_number_total             5596
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001436m.txt
_cod_data_source_block           Complex14
_cod_depositor_comments
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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^)+(0.0569P)^2^+3.1962P] 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^)+(0.0569P)^2^+3.1962P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3190.2(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7009504