Accessing Multimetallic Complexes with a Phosphorus(I) Zwitterion
Kosnik, Stephanie C.; Nascimento, Maxemilian C.; Binder, Justin Frank; Macdonald, Charles L. B.; Dalton Transactions  (2017) –; doi:10.1039/C7DT03844E

data_7044841
_publ_section_title
;
 Accessing Multimetallic Complexes with a Phosphorus(I) Zwitterion
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03844E
_journal_year                    2017
_chemical_formula_moiety         'C38 H31 Mo O5 P3'
_chemical_formula_sum            'C38 H31 Mo O5 P3'
_chemical_formula_weight         756.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.699(2)
_cell_angle_beta                 100.767(2)
_cell_angle_gamma                114.322(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3621(5)
_cell_length_b                   11.7938(6)
_cell_length_c                   15.1337(8)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.76
_cell_volume                     1802.51(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            106804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         2.760
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2016'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       Plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         11029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.9940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9654
_reflns_number_total             11029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03844e2.cif
_cod_data_source_block           shelx_CCDC5
_cod_database_code               7044841
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              50390