Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel
Reed J. Eisenhart; Rebecca K. Carlson; Kelsey M. Boyle; Laura Gagliardi; Connie C. Lu; Inorganica Chimica Acta 424 (2015) 336–344; doi:

data_1518981
_publ_section_title
;
 Synthesis and redox reactivity of a phosphine-ligated dichromium
 paddlewheel
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              336
_journal_page_last               344
_journal_volume                  424
_journal_year                    2015
_chemical_formula_moiety         'C52 H80 Cl2 Cr2 N4 O2 P4'
_chemical_formula_sum            'C52 H80 Cl2 Cr2 N4 O2 P4'
_chemical_formula_weight         1091.98
_chemical_name_common            '[PNONPCrCl]2'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   21.6460(14)
_cell_length_b                   21.6460(14)
_cell_length_c                   37.995(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.24
_cell_volume                     15417.4(19)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX II, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         1.882
_diffrn_source                   normal
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_description       block
_exptl_crystal_F_000             5202
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0998P)^2^+9.3690P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4679
_reflns_number_total             6084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2015-424-336-344-1.cif
_cod_data_source_block           12240zz_complex-2
_cod_original_cell_volume        15417(2)
_cod_database_code               1518981
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2013-2
_shelx_res_checksum              83364
_shelx_hkl_checksum              20878