Electrochemical behavior of a Rh(pentamethylcyclopentadienyl) complex bearing an NAD<sup>+</sup>/NADH-functionalized ligand.
Kobayashi, Katsuaki; Koizumi, Take-Aki; Ghosh, Debashis; Kajiwara, Takashi; Kitagawa, Susumu; Tanaka, Koji; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5207–5216; doi:10.1039/c7dt04594h

data_7045773
_publ_section_title
;
 Electrochemical behavior of a Rh(pentamethylcyclopentadienyl) complex
 bearing an NAD<sup>+</sup>/NADH-functionalized ligand.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5207
_journal_page_last               5216
_journal_paper_doi               10.1039/c7dt04594h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C29 H34 Cl2 N3 O2 Rh'
_chemical_formula_weight         630.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-26 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000(7)
_cell_angle_beta                 96.3341(8)
_cell_angle_gamma                90.0000(7)
_cell_formula_units_Z            4
_cell_length_a                   13.4222(26)
_cell_length_b                   14.4974(26)
_cell_length_c                   14.0871(26)
_cell_measurement_reflns_used    8241
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0539
_cell_volume                     2724.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Saturn70 CCD (4x4 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18584
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         3.054
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7500
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+13.8980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5371
_reflns_number_total             5548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04594h2.cif
_cod_data_source_block           1CHCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045772--7045773.cif.
;
_cod_original_cell_volume        2724.4330(0)
_cod_database_code               7045773
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3753