Trichloro(1,4,7-trimethyl-1,4,7-triazacyclononane)chromium(III)
Klitgaard, Søren Kegnaes; Magnussen, Magnus; Acta Crystallographica Section E 61 (2005) m2616–m2617; doi:10.1107/S1600536805037086

data_2207581
_publ_section_title
;
 Trichloro(1,4,7-trimethyl-1,4,7-triazacyclononane)chromium(III)
;
_journal_coeditor_code           JH6025
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2616
_journal_page_last               m2617
_journal_paper_doi               10.1107/S1600536805037086
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cr Cl3 (C9 H21 N3)]'
_chemical_formula_moiety         'C9 H21 Cl3 Cr N3'
_chemical_formula_sum            'C9 H21 Cl3 Cr N3'
_chemical_formula_weight         329.64
_chemical_name_common            trichloro(tmtacn)chromium(III)
_chemical_name_systematic
;
Trichloro(1,4,7-trimethyl-1,4,7-triazacyclononane)chromium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.212(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1518(14)
_cell_length_b                   7.2055(5)
_cell_length_c                   15.6894(14)
_cell_measurement_reflns_used    43956
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      44.97
_cell_measurement_theta_min      1.68
_cell_volume                     1373.8(2)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            88493
_diffrn_reflns_theta_full        44.97
_diffrn_reflns_theta_max         44.97
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         11318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+0.4402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                9167
_reflns_number_total             11318
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh6025.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207581
_cod_database_fobs_code          2207581