Correlation between the Structure and Catalytic Activity of [Cp*Rh(Substituted Bipyridine)] Complexes for NADH Regeneration.
Ganesan, Vinothkumar; Sivanesan, Dharmalingam; Yoon, Sungho; Inorganic chemistry 56 (2017) 1366–1374; doi:10.1021/acs.inorgchem.6b02474

data_4345016
_publ_section_title
;
 Correlation between the Structure and Catalytic Activity of
 [Cp*Rh(Substituted Bipyridine)] Complexes for NADH Regeneration.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1366
_journal_page_last               1374
_journal_paper_doi               10.1021/acs.inorgchem.6b02474
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C22 H27 Cl N2 O2 Rh, Cl'
_chemical_formula_sum            'C22 H27 Cl2 N2 O2 Rh'
_chemical_formula_weight         525.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
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_symmetry_space_group_name_Hall  'P 2yb'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.379(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9789(4)
_cell_length_b                   12.2208(5)
_cell_length_c                   11.6751(5)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.44
_cell_volume                     1116.04(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23859
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.423
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5529
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0751P)^2^+2.5583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                4764
_reflns_number_total             5529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02474_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345016--4345017.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4345016