Tuning Electronic Structure To Control Manganese Nitride Activation.
Clarke, Ryan M.; Storr, Tim; Journal of the American Chemical Society 138 (2016) 15299–15302; doi:10.1021/jacs.6b09576

data_4131123
_publ_section_title
;
 Tuning Electronic Structure To Control Manganese Nitride Activation.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15299
_journal_page_last               15302
_journal_paper_doi               10.1021/jacs.6b09576
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C30 H34 F6 Mn N3 O2'
_chemical_formula_sum            'C30 H34 F6 Mn N3 O2'
_chemical_formula_weight         637.54
_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90.3200(10)
_cell_angle_gamma                90
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_cell_length_c                   24.5050(4)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.020
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_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of G\"ottingen, Germany'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
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_refine_diff_density_max         1.461
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 10304 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(2)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0646
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                27087
_reflns_number_total             32904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b09576_si_002.cif
_cod_data_source_block           cu_rmc_CF3_new_0m_a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4131123
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              23390
_shelx_hkl_checksum              46657