Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions.
Manrique, Ester; Poater, Albert; Fontrodona, Xavier; Solà, Miquel; Rodríguez, Montserrat; Romero, Isabel; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17529–17543; doi:10.1039/c5dt02787j

data_7036517
_publ_section_title
;
 Reusable manganese compounds containing pyrazole-based ligands for olefin
 epoxidation reactions.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17529
_journal_page_last               17543
_journal_paper_doi               10.1039/c5dt02787j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C16 H14 Mn N8 O6, C4 H10 O'
_chemical_formula_sum            'C20 H24 Mn N8 O7'
_chemical_formula_weight         543.41
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-10-31 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.143(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7494(16)
_cell_length_b                   11.6886(15)
_cell_length_c                   15.753(2)
_cell_measurement_reflns_used    4182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.37
_cell_volume                     2338.1(5)
_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  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35946
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.461
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.855514
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
 A considerable amount of electron density attibutable to an ethyl ether
 disordered solvent molecule per assymetric unit was removed with the SQUEEZE
 option of PLATON (Spek, A. L. (2011). PLATON, A Multipurpose Crystallographic
 Tool, Utrecht University, Utrecht, THe Netherlands.)
 Those solvent molecules are, however, included in the reported chemical formula
 and derived values (e.g. formula weight, F(000), etc).
;
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+3.8650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4920
_reflns_number_total             5798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02787j2.cif
_cod_data_source_block           e_c07
_cod_depositor_comments
'Adding full bibliography for 7036512--7036517.cif.'
_cod_database_code               7036517
_shelxl_version_number           2013-3
_shelx_res_checksum              97383