The co-ordination chemistry of tris(3,5-dimethylpyrazolyl)methane manganese carbonyl complexes: Synthetic, electrochemical and DFT studies.
Hallett, Andrew J.; Angharad Baber, R.; Guy Orpen, A.; Ward, Benjamin D.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9276–9283; doi:10.1039/c1dt10828j

data_7016547
_publ_section_title
;
 The co-ordination chemistry of tris(3,5-dimethylpyrazolyl)methane
 manganese carbonyl complexes: Synthetic, electrochemical and DFT
 studies.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9276
_journal_page_last               9283
_journal_paper_doi               10.1039/c1dt10828j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C21 H31 Mn N6 O2 P1, F6 P'
_chemical_formula_sum            'C21 H31 F6 Mn N6 O2 P2'
_chemical_formula_weight         630.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6906(7)
_cell_length_b                   12.9537(7)
_cell_length_c                   17.4956(10)
_cell_measurement_reflns_used    1919
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.26
_cell_measurement_theta_min      2.25
_cell_volume                     2876.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.5
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13045
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.05'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.9669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                3402
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10828j.txt
_cod_data_source_block           2+
_cod_original_sg_symbol_Hall     'P 2ab 2ac'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7016547