UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide complexes of cobalt and rhodium. Experiment and calculation.
Hull, Emily A.; West, Aaron C.; Pestovsky, Oleg; Kristian, Kathleen E.; Ellern, Arkady; Dunne, James F.; Carraher, Jack M.; Bakac, Andreja; Windus, Theresa L.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3811–3816; doi:10.1039/c4dt03143a

data_7033803
_publ_section_title
;
 UV-visible spectroscopy of macrocyclic alkyl, nitrosyl and halide
 complexes of cobalt and rhodium. Experiment and calculation.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3811
_journal_page_last               3816
_journal_paper_doi               10.1039/c4dt03143a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C16 H36 N6 O4 Rh, Cl O4'
_chemical_formula_sum            'C16 H36 Cl N6 O8 Rh'
_chemical_formula_weight         578.87
_chemical_name_systematic
; 
 ? 
;
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-07-23 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                68.6050(10)
_cell_angle_beta                 75.6380(10)
_cell_angle_gamma                83.364(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5412(7)
_cell_length_b                   9.4943(11)
_cell_length_c                   10.1892(12)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.20
_cell_volume                     570.55(11)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6453
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.638
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       plate
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.5992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3222
_reflns_number_total             3257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03143a2.cif
_cod_data_source_block           Bak027
_cod_depositor_comments          'Adding full bibliography for 7033803.cif.'
_cod_database_code               7033803
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.930
_shelxl_version_number           2014-3
_shelx_res_checksum              35875