cis-trans-[{N~3~P~3~Cl~4~(C~6~H~5~)(PPh~2~)}Mn(CO)~2~(bipy) {P(OPh)~3~}]PF~6~. A Cationic Manganese‒Carbonyl Complex with a Phosphazenylphosphine Ligand
Carriedo, Gabino A.; Fernández, Lucia; Gómez, Paloma; Garcia-Granda, Santiago; Velázquez, Amador Menéndez; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 20–23; doi:10.1107/s0108270194006943

data_2003168
_publ_section_title
;
 cis-trans-[{N~3~P~3~Cl~4~(C~6~H~5~)(PPh~2~)}Mn(CO)~2~(bipy)
 {P(OPh)~3~}]PF~6~. A Cationic Manganese--Carbonyl Complex with a
 Phosphazenylphosphine Ligand
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              20
_journal_page_last               23
_journal_paper_doi               10.1107/s0108270194006943
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_sum            'C48 H38 Cl4 F6 Mn N5 O5 P6'
_chemical_formula_weight         1261.39
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                97.68(4)
_cell_angle_beta                 99.34(3)
_cell_angle_gamma                93.11(2)
_cell_formula_units_Z            1
_cell_length_a                   10.563(2)
_cell_length_b                   10.603(3)
_cell_length_c                   12.250(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1337.6(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10470
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        12.00
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.28
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       'prismatic plate'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
;
Flack H D (1983), Acta Cryst. A39, 876-881
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.957
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment
' H atoms refined as riding with common isotropic U'
_refine_ls_number_parameters     682
_refine_ls_number_reflns         7302
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0665P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1144
_refine_ls_wR_factor_obs         0.1082
_reflns_number_observed          5057
_reflns_number_total             7302
_reflns_observed_criterion       I>2\s(I)
_cod_database_code               2003168