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_7044837
_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         'C41 H31 Mn2 O8 P3, 0.5(C4 H10 O)'
_chemical_formula_sum            'C43 H36 Mn2 O8.5 P3'
_chemical_formula_weight         891.51
_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                105.480(2)
_cell_angle_beta                 93.283(2)
_cell_angle_gamma                99.354(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1044(6)
_cell_length_b                   11.8694(7)
_cell_length_c                   16.9388(10)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      2.80
_cell_volume                     2111.1(2)
_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 0.999
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            129291
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.647
_diffrn_reflns_theta_min         2.799
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2016'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       Block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.189
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         15412
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0428P)^2^+2.3856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11085
_reflns_number_total             15412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03844e2.cif
_cod_data_source_block           p-1
_cod_original_formula_sum        'C43 H36 Mn2 O8.50 P3'
_cod_database_code               7044837
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              77909