Structures of chromium(III) cyclam complexes. 5. Structure of <i>trans</i>-dichloro(1,4,8,11-tetraazacyclotetradecane)chromium(III) isothiocyanate
Bouckaert, J.; Maes, D.; Lisgarten, J. N.; Chattopadhyay, T. K.; Palmer, R. A.; Mazid, M. A.; Gazi, D. M.; Acta Crystallographica Section C 49 (1993) 1361–1363; doi:10.1107/S010827019300054X

data_2001538
_publ_section_title
;
 Structures of chromium(III) cyclam complexes. 5. Structure of
 <i>trans</i>-dichloro(1,4,8,11-tetraazacyclotetradecane)chromium(III)
 isothiocyanate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1361
_journal_page_last               1363
_journal_paper_doi               10.1107/S010827019300054X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H24 Cl2 Cr1 N4 , S1 C1 N1'
_chemical_formula_sum            'C11 H24 Cl2 Cr N5 S'
_chemical_formula_weight         381.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_atom_type_scat_source           'SHELX76 and IntTabIV'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.7000(10)
_cell_length_b                   10.8780(10)
_cell_length_c                   12.8920(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11.5
_cell_volume                     1640.8(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7892
_diffrn_reflns_theta_max         27.0
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1413
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.878
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1413
_reflns_number_total             2043
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1031.cif
_cod_data_source_block           li1031_structure_1_of_1
_cod_depositor_comments
;
 Marking atoms 'S', 'C8', 'N9' as being disordered around a special position
 with the occupancy of 0.5 after consulting the original publication.

 Antanas Vaitkus,
 2018-01-31
;
_cod_original_cell_volume        1640.8
_cod_original_formula_sum        'C11 H24 Cl2 Cr1 N5 S1'
_cod_database_code               2001538