(4,7-Dimethyl-1,10-phenanthroline)(ethylenediamine)platinum(II) dichloride tris(deuterium oxide) solvate
Brodie, Craig R.; Turner, Peter; Wheate, Nial J.; Aldrich-Wright, Janice R.; Acta Crystallographica Section E 62 (2006) m3137–m3139; doi:10.1107/S1600536806043376

data_2211047
_publ_section_title
;
 (4,7-Dimethyl-1,10-phenanthroline)(ethylenediamine)platinum(II)
 dichloride tris(deuterium oxide) solvate
;
_journal_coeditor_code           HK2116
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3137
_journal_page_last               m3139
_journal_paper_doi               10.1107/S1600536806043376
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pt(C14 H12 N2) (C2 H4 D4 N2)] Cl2 , 3D2 O'
_chemical_formula_moiety         'C16 H16 D4 N4 Pt 2+ , 2Cl - , 3D2 O1'
_chemical_formula_sum            'C16 H16 Cl2 D10 N4 O3 Pt'
_chemical_formula_weight         598.41
_chemical_name_systematic
;
(4,7-Dimethyl-1,10-phenanthroline)(ethylenediamine)platinum(II)
dichloride tris(deuterium oxide) solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.623(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3986(16)
_cell_length_b                   7.1092(10)
_cell_length_c                   24.761(4)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.162
_cell_measurement_theta_min      3.397
_cell_volume                     1965.4(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;
Xtal3.6 (Hall <i>et al.</i>,  1999), ORTEPII (Johnson, 1976) and
WinGX (Farrugia, 1999)
;
_computing_publication_material  'Please provide details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19380
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         250
_exptl_absorpt_coefficient_mu    7.435
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
[GAUSSIAN (Coppens <i>et al.</i>,  1965) and XPREP (Siemens,
1995)]
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                4126
_reflns_number_total             4717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2116.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H16 D10 Cl2 N4 O3 Pt'
_cod_database_code               2211047
_cod_database_fobs_code          2211047