Synthesis and Structures of Cadmium Carboxylate and Thiocarboxylate Compounds with a Sulfur-Rich Coordination Environment: Carboxylate Exchange Kinetics Involving Tris(2-mercapto-1-t-butylimidazolyl)hydroborato Cadmium Complexes, [Tm(Bu(t))]Cd(O2CR).
Kreider-Mueller, Ava; Quinlivan, Patrick J.; Owen, Jonathan S.; Parkin, Gerard; Inorganic chemistry 54 (2015) 3835–3850; doi:10.1021/acs.inorgchem.5b00017

data_4342740
_publ_section_title
;
 Synthesis and Structures of Cadmium Carboxylate and Thiocarboxylate
 Compounds with a Sulfur-Rich Coordination Environment: Carboxylate
 Exchange Kinetics Involving
 Tris(2-mercapto-1-t-butylimidazolyl)hydroborato Cadmium Complexes,
 [Tm(Bu(t))]Cd(O2CR).
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3835
_journal_page_last               3850
_journal_paper_doi               10.1021/acs.inorgchem.5b00017
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C28 H37 B Cd F2 N6 O2 S3'
_chemical_formula_weight         747.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0324(7)
_cell_length_b                   11.0195(8)
_cell_length_c                   30.106(2)
_cell_measurement_reflns_used    7423
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.29
_cell_volume                     3328.2(4)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            53280
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.8854
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         10252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                5539
_reflns_number_total             10252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00017_si_006.cif
_cod_data_source_block           tmcd26fs10
_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.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4342739--4342740.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4342740