The crystal structure of bis{3-(diphenylphosphaneyl)propanoato-κ2 O,P}platinum(II) dihydrate, C30H28O6P2Pt
Moyo, Pamela; Matsinha, Leah; Banothile, C.E. Makhubela; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1055–1057; doi:10.1515/ncrs-2020-0167

data_8105376
_publ_section_title
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 The crystal structure of bis{3-(diphenylphosphaneyl)propanoato-\k2
 O,P}platinum(II) dihydrate, C30H28O6P2Pt
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1055
_journal_page_last               1057
_journal_paper_doi               10.1515/ncrs-2020-0167
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C30 H28 O4 P2 Pt, 2(H2 O)'
_chemical_formula_sum            'C30 H32 O6 P2 Pt'
_chemical_formula_weight         745.61
_chemical_name_systematic        CHOPPt
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 100.830(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.911(3)
_cell_length_b                   9.516(2)
_cell_length_c                   16.790(3)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.45
_cell_volume                     2653.8(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18368
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    5.452
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0677 before and 0.0311 after correction.
The Ratio of minimum to maximum transmission is 0.7440.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.8661
_exptl_crystal_description       needle
_exptl_crystal_F_000             1467.1026
_exptl_crystal_preparation       'Slow solvent evap'
_exptl_crystal_recrystallization_method 'Slow solvent evap'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.5716
_refine_diff_density_min         -0.7255
_refine_diff_density_rms         0.0699
_refine_ls_d_res_high            0.8028
_refine_ls_d_res_low             8.3050
_refine_ls_goodness_of_fit_ref   1.0433
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0426
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0127
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0108P)^2^+8.4993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0315
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2653
_reflns_number_total             2675
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2020-0167_suppl.cif
_cod_data_source_block           mo_18fm_pam1_SOLVE_a
_cod_database_code               8105376
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3-H3a = O3-H3b
 0.87 with sigma of 0.02
 H3a-H3b
 1.38 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C17(H17a,H17b)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C5(H5), C4(H4), C6(H6), C8(H8), C3(H3), C16(H16), C11(H11),
 C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'