Photochemistry of trans-Cr(cyclam)(ONO)2+, a Nitric Oxide Precursor
Alexis D. Ostrowski; Ryan O. Absalonson; Malcolm A. De Leo; Guang Wu; James G. Pavlovich; Janet Adamson; Bilal Azhar; Alexei V. Iretskii; Ian L. Megson; Peter C. Ford; Inorganic Chemistry 50 (2011) 4453–4462; doi:10.1021/ic200094x

data_4325043
_publ_section_title
;
 Photochemistry of trans-Cr(cyclam)(ONO)2+, a Nitric Oxide Precursor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4453
_journal_page_last               4462
_journal_paper_doi               10.1021/ic200094x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C10 H26 Cl Cr N4 O7'
_chemical_formula_weight         401.80
_space_group_IT_number           2
_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
_cell_angle_alpha                98.812(5)
_cell_angle_beta                 106.707(5)
_cell_angle_gamma                114.349(4)
_cell_formula_units_Z            2
_cell_length_a                   9.518(3)
_cell_length_b                   9.950(3)
_cell_length_c                   10.948(4)
_cell_measurement_temperature    293(2)
_cell_volume                     859.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega 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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6876
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.121(11)
_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   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+2.2433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                2917
_reflns_number_total             3341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200094x_si_002.cif
_cod_data_source_block           f112509
_cod_database_code               4325043