Effects of steric constraint on chromium(III) complexes of tetraazamacrocycles, 2. Comparison of the chemistry and photobehavior of the trans-dichloro- and trans-dicyano- complexes of cyclam, 1,4-C2-cyclam, and 1,11-C3-cyclam.
Wagenknecht, Paul S.; Hu, Chuanjiang; Ferguson, Denise; Nathan, Lawrence C.; Hancock, Robert D.; Whitehead, Jason R.; Wright-Garcia, Kimberley; Vagnini, Michael T.; Inorganic chemistry 44 (2005) 9518–9526; doi:10.1021/ic051366l

data_4331671
_publ_section_title
;
 Effects of steric constraint on chromium(III) complexes of
 tetraazamacrocycles, 2. Comparison of the chemistry and photobehavior of
 the trans-dichloro- and trans-dicyano- complexes of cyclam,
 1,4-C2-cyclam, and 1,11-C3-cyclam.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9518
_journal_page_last               9526
_journal_paper_doi               10.1021/ic051366l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C15 H31 Cl2 Cr F6 N5 P'
_chemical_formula_weight         549.32
_chemical_name_common            'C13 H28 Cl2 Cr N4, F6 P, C2 H3 N'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Siemens SHELXTL v. 5.03 1994'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.762(6)
_cell_length_b                   7.557(3)
_cell_length_c                   25.693(7)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    193
_cell_measurement_theta_max      16.18
_cell_measurement_theta_min      1.82
_cell_volume                     4457(3)
_computing_cell_refinement       'Siemens XSCANS v. 2.2 1995'
_computing_data_collection       'Siemens XSCANS v. 2.2 1995'
_computing_data_reduction        'Siemens XSCANS v. 2.2 1995'
_computing_molecular_graphics    'Siemens SHELXTL v. 5.03 1994'
_computing_publication_material  'Siemens SHELXTL v. 5.03 1994'
_computing_structure_refinement  'Siemens SHELXTL v. 5.03 1994'
_computing_structure_solution    'Siemens SHELXTL v. 5.03 1994'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Siemens/Bruker AXS P4'
_diffrn_measurement_method       '\w scans'
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5232
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
' S.Parkin,et.al.,J.Appl.Crystallog.,1995,28,53-56'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       needle
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.789
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3912
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0914
_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^)+(0.2376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2580
_reflns_number_gt                2723
_reflns_number_total             3912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051366lsup1.cif
_cod_data_source_block           CrC3
_cod_depositor_comments          'Adding full bibliography for 4331671.cif.'
_cod_original_cell_volume        4457.3(26)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4331671