Exclusively Ligand-Mediated Catalytic Dehydrogenation of Alcohols.
Sengupta, Debabrata; Bhattacharjee, Rameswar; Pramanick, Rajib; Rath, Santi Prasad; Saha Chowdhury, Nabanita; Datta, Ayan; Goswami, Sreebrata; Inorganic chemistry 55 (2016) 9602–9610; doi:10.1021/acs.inorgchem.6b01310

data_4348529
_publ_section_title
;
 Exclusively Ligand-Mediated Catalytic Dehydrogenation of Alcohols.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9602
_journal_page_last               9610
_journal_paper_doi               10.1021/acs.inorgchem.6b01310
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C17 H15 Cl2 N5 Ni O'
_chemical_formula_sum            'C17 H15 Cl2 N5 Ni O'
_chemical_formula_weight         434.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 103.554(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.447(19)
_cell_length_b                   11.944(12)
_cell_length_c                   8.020(8)
_cell_measurement_reflns_used    1753
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.0
_cell_volume                     1811(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10954
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.875
_diffrn_reflns_theta_min         2.017
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0375P)^2^+5.3464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1228
_reflns_number_total             1744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01310_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' 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      'C 2/c'
_cod_database_code               4348529
_shelxl_version_number           2014-3
_shelx_res_checksum              51101
_shelx_hkl_checksum              91954