Structure and nitrite reduction reactivity study of bio-inspired copper(i)-nitro complexes in steric and electronic considerations of tridentate nitrogen ligands.
Chang, Yu-Lun; Lin, Ya-Fan; Chuang, Wan-Jung; Kao, Chai-Lin; Narwane, Manmath; Chen, Hsing-Yin; Chiang, Michael Y.; Hsu, Sodio C. N.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5335–5341; doi:10.1039/c7dt03843g

data_7045818
_publ_section_title
;
 Structure and nitrite reduction reactivity study of bio-inspired
 copper(i)-nitro complexes in steric and electronic considerations of
 tridentate nitrogen ligands.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5335
_journal_page_last               5341
_journal_paper_doi               10.1039/c7dt03843g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C57 H64 B Cu N8 O2 P2'
_chemical_formula_sum            'C57 H64 B Cu N8 O2 P2'
_chemical_formula_weight         1029.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-27 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                96.0070(10)
_cell_angle_beta                 98.3170(10)
_cell_angle_gamma                107.554(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1118(3)
_cell_length_b                   13.2532(4)
_cell_length_c                   18.1725(6)
_cell_measurement_reflns_used    29120
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     2942.15(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20994
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.8874
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            'pale yellow-green'
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                6649
_reflns_number_total             10105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03843g2.cif
_cod_data_source_block           10104
_cod_depositor_comments
'Adding full bibliography for 7045817--7045818.cif.'
_cod_database_code               7045818