The reactivity of manganese dioxide with different substrates in organic solvents
Astolfi, Paola; Alberti, Angelo; Carloni, Patricia; Greci, Lucedio; Rizzoli, Corrado; Stipa, Pierluigi; New J. Chem. 39 (2015) 8964–8970; doi:10.1039/C5NJ01592H

data_7055096
_publ_section_title
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 The reactivity of manganese dioxide with different substrates in organic
 solvents
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              8964
_journal_page_last               8970
_journal_paper_doi               10.1039/C5NJ01592H
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C34 H25 N O3'
_chemical_formula_sum            'C34 H25 N O3'
_chemical_formula_weight         495.55
_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
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_atom_sites_solution_secondary   difmap
_audit_update_record
;
2013-11-08 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.830(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_c                   21.382(3)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      38.52
_cell_measurement_theta_min      16.02
_cell_volume                     5300.8(10)
_computing_cell_refinement       AED
_computing_data_collection       'AED (Belletti et al., 1993)'
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_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and SCHAKAL99 (Keller, 1999)'
_computing_publication_material
'SHELX97-L (Sheldrick, 2008) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         70.01
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 100
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_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     689
_refine_ls_number_reflns         10048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                6343
_reflns_number_total             10048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5nj01592h2.cif
_cod_data_source_block           LU29
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7055096