On the incidence of non-covalent intramolecular interligand interactions on the conformation of carbene complexes: a case study.
Lugan, Noël; Fernández, Israel; Brousses, Rémy; Valyaev, Dmitry A.; Lavigne, Guy; Ustynyuk, Nikolai A.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 898–901; doi:10.1039/c2dt32554c

data_7020943
_publ_section_title
;
 On the incidence of non-covalent intramolecular interligand interactions
 on the conformation of carbene complexes: a case study.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              898
_journal_page_last               901
_journal_paper_doi               10.1039/c2dt32554c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C12 H15 Mn O3'
_chemical_formula_sum            'C12 H15 Mn O3'
_chemical_formula_weight         262.175
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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           MoPro
_cell_angle_alpha                90.00
_cell_angle_beta                 109.389(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1515(2)
_cell_length_b                   7.8616(1)
_cell_length_c                   14.1583(2)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100
_cell_measurement_theta_max      59.583
_cell_measurement_theta_min      1.932
_cell_volume                     1170.84(6)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            168634
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        53.179
_diffrn_reflns_theta_max         59.583
_diffrn_reflns_theta_min         1.932
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.06028
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11120
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0130
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0176
_refine_ls_wR_factor_ref         0.0176
_reflns_number_gt                11120
_reflns_number_total             17253
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            c2dt32554c.txt
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7020943