Hydrotris(triazolyl)borate Complexes as Functional Models for Cu Nitrite Reductase: The Electronic Influence of Distal Nitrogens
Mukesh Kumar; Natalie A. Dixon; Anna C. Merkle; Matthias Zeller; Nicolai Lehnert; Elizabeth T. Papish; Inorganic Chemistry 51 (2012) 7004–7006; doi:10.1021/ic300160c

data_4329610
_publ_contact_author_address
;Dr. Elizabeth T. Papish
Assistant Professor and Graduate Advisor
Department of Chemistry
Drexel University
410 Stratton Hall
3141 Chestnut St.
Philadelphia, PA 19104
;
_publ_contact_author_email       ep322@drexel.edu
_publ_contact_author_name        'Elizabeth Papish'
_publ_contact_author_phone       215-895-2666
_publ_section_title
;
 Hydrotris(triazolyl)borate Complexes as Functional Models for Cu Nitrite
 Reductase: The Electronic Influence of Distal Nitrogens
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7004
_journal_page_last               7006
_journal_paper_doi               10.1021/ic300160c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C21 H37 B Cu N10 O2, C7 H8 '
_chemical_formula_sum            'C28 H45 B Cu N10 O2'
_chemical_formula_weight         628.09
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.831(3)
_cell_length_b                   9.2993(13)
_cell_length_c                   18.569(3)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.43
_cell_volume                     3251.7(9)
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_data_reduction        'Apex2 v2009.7-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67302
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.42
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.746240
_exptl_absorpt_correction_T_min  0.597746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.433
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   'see _exptl_special_details'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         10841
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+1.0633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                9798
_reflns_number_total             10841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic300160c_si_002_4.cif
_cod_data_source_block           10mz187_0m
_cod_original_cell_volume        3251.7(8)
_cod_database_code               4329610