The chemistry of the fac-[Re(CO)2(NO)]2+ fragment in aqueous solution.
Kurz, Philipp; Rattat, Dirk; Angst, Daniela; Schmalle, Helmut; Spingler, Bernhard; Alberto, Roger; Berke, Heinz; Beck, Wolfgang; Dalton transactions (Cambridge, England : 2003)  (2005) 804–810; doi:10.1039/b417425a

data_7008130
_publ_section_title
;
 The chemistry of the fac-[Re(CO)2(NO)]2+ fragment in aqueous solution.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              804
_journal_page_last               810
_journal_paper_doi               10.1039/b417425a
_journal_year                    2005
_chemical_formula_sum            'C8 H4 Br N2 O5 Re'
_chemical_formula_weight         474.24
_chemical_name_common            Dicarbonylnitrosylbromopicolinate-rhenium(i)
_chemical_name_systematic
;
Dicarbonylnitrosylbromopicolinate-rhenium(I)
;
_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                 92.596(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4870(10)
_cell_length_b                   13.2496(13)
_cell_length_c                   10.3211(14)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.9
_cell_volume                     1159.4(2)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'XRED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f rotation scan'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19822
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ' image'
_diffrn_standards_interval_time  5.20
_diffrn_standards_number         '50 to 200'
_exptl_absorpt_coefficient_mu    13.937
_exptl_absorpt_correction_T_max  0.0486
_exptl_absorpt_correction_T_min  0.0093
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.42
_refine_diff_density_max         2.376
_refine_diff_density_min         -2.336
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+4.9309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                2319
_reflns_number_total             2760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417425a.txt
_cod_data_source_block           rat138
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7008130