Nitric oxide release via oxygen atom transfer from nitrite at copper(ii).
Sakhaei, Zeinab; Kundu, Subrata; Donnelly, Jane M.; Bertke, Jeffery A.; Kim, William Y.; Warren, Timothy H.; Chemical communications (Cambridge, England) 53 (2017) 549–552; doi:10.1039/c6cc08745k

data_7119291
_publ_section_title
;
 Nitric oxide release via oxygen atom transfer from nitrite at copper(ii).
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              549
_journal_page_last               552
_journal_paper_doi               10.1039/c6cc08745k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C47 H50 Cu F6 N2 P'
_chemical_formula_sum            'C47 H50 Cu F6 N2 P'
_chemical_formula_weight         851.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-25 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                81.7000(10)
_cell_angle_beta                 82.8510(10)
_cell_angle_gamma                73.6750(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7356(3)
_cell_length_b                   16.3289(4)
_cell_length_c                   23.5452(6)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.31
_cell_volume                     4631.6(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4 (Bruker, 2014) 
;
_computing_molecular_graphics    'SHELXTL v2014-4 (Bruker, 2014)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57618
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.120
_diffrn_reflns_theta_min         1.308
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         24660
_refine_ls_number_restraints     980
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+2.4854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20960
_reflns_number_total             24660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08745k2.cif
_cod_data_source_block           2_sq
_cod_database_code               7119291
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              49585
_shelx_fab_checksum              63169