{1-[1-(3-Carboxypropanamido)ethyl]-1',2-bis(diphenylphosphino)ferrocene-κ^2^<i>P</i>,<i>P</i>'}dichloridoplatinum(II) dichloromethane 1.25-solvate
Spencer, Lara C.; Bjelosevic, Haris; Darkwa, James; Elmroth, Sofi K. C.; Persson, Tina; Acta Crystallographica Section E 64 (2008) m164–m165; doi:10.1107/S1600536807065105

data_2217077
_publ_section_title
;{1-[1-(3-Carboxypropanamido)ethyl]-1',2-bis(diphenylphosphino)ferrocene-\k^2^<i>P</i>,<i>P</i>'}dichloridoplatinum(II)
 dichloromethane 1.25-solvate
;
_journal_coeditor_code           HB2623
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m164
_journal_page_last               m165
_journal_paper_doi               10.1107/S1600536807065105
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Fe Pt Cl2 (C17 H14 P) (C23 H23 N O3 P)], 1.25C H2 Cl2'
_chemical_formula_moiety
'C41.25 H39.50 Cl4.50 Fe N O3 P2 Pt, 1.25(C1 H2 Cl2)'
_chemical_formula_sum            'C41.25 H39.5 Cl4.5 Fe N O3 P2 Pt'
_chemical_formula_weight         1069.64
_chemical_name_systematic
;
{1-[1-(3-Carboxypropanamido)ethyl]-1',2-bis(diphenylphosphino)ferrocene-
\k^2^<i>P</i>,<i>P</i>'}dichloridoplatinum(II) dichloromethane 1.25-solvate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0154(8)
_cell_length_b                   15.7866(10)
_cell_length_c                   19.3403(12)
_cell_measurement_reflns_used    21973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5475
_cell_measurement_theta_min      2.1449
_cell_volume                     3901.9(4)
_computing_cell_refinement       'SAINT  (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material
;
SHELXTL  (Bruker, 2003), PLATON (Spek, 2003)
publCIF (Westrip, 2007) and modiCIFer
(Guzei,
2007)
;
_computing_structure_refinement  'SHELXTL (Bruker, 2003)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56419
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.385
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2114
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.9654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                9395
_reflns_number_total             10833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2623.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn      '
_cod_original_sg_symbol_H-M      'P 21/n   '
_cod_original_formula_sum        'C41.25 H39.50 Cl4.50 Fe N O3 P2 Pt'
_cod_database_code               2217077
_cod_database_fobs_code          2217077