Linkage Isomerization as a Mechanism for Photochromic Materials: Cyclopentadienylmanganese Tricarbonyl Derivatives with Chelatable Functional Groups
To, Tung T.; Duke III, Charles B.; Junker, Christopher S.; O’brien, Casey M.; Ross Ii, Charles R.; Barnes, Craig E.; Webster, Charles Edwin; Burkey, Theodore J.; Organometallics 27 (2008) 289–; doi:10.1021/om701101h

data_4070876
_publ_section_title
;
 Linkage Isomerization as a Mechanism for Photochromic Materials:
 Cyclopentadienylmanganese Tricarbonyl Derivatives with Chelatable
 Functional Groups
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              289
_journal_paper_doi               10.1021/om701101h
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C14 H10 Mn N O3'
_chemical_formula_sum            'C14 H10 Mn N O3'
_chemical_formula_weight         295.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 112.656(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5944(6)
_cell_length_b                   5.7378(2)
_cell_length_c                   15.4263(7)
_cell_measurement_reflns_used    6778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.826
_cell_measurement_theta_min      3.104
_cell_volume                     1192.11(9)
_computing_cell_refinement       'SAINT (Bruker AXS, 1998)'
_computing_data_collection       'Proteum2 (Bruker AXS, 2005)'
_computing_data_reduction        'SAINT (Bruker AXS, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Proteum'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  'Osmic mirrors'
_diffrn_radiation_source         'Fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29066
_diffrn_reflns_theta_full        68.79
_diffrn_reflns_theta_max         68.79
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    9.043
_exptl_absorpt_correction_T_max  0.5315
_exptl_absorpt_correction_T_min  0.3977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2000)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.4924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                2117
_reflns_number_total             2165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701101h-file004.cif
_cod_data_source_block           mnno_c
_cod_original_cell_volume        1192.11(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4070876