<i>cis</i>-(1,4,8,11-Tetraazacyclotetradecane-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)chromium(III) thiocyanate
Moon, Dohyun; Choi, Jong-Ha; Ryoo, Keon Sang; Hong, Yong Pyo; Acta Crystallographica Section E 69 (2013) m376–m377; doi:10.1107/S1600536813015456

data_2238219
_publ_section_title
;
 <i>cis</i>-(1,4,8,11-Tetraazacyclotetradecane-\k<i>N</i>^4^)bis(thiocyanato-\k<i>N</i>)chromium(III)
 thiocyanate
;
_journal_coeditor_code           LR2107
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m376
_journal_page_last               m377
_journal_paper_doi               10.1107/S1600536813015456
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cr (N C S)2 (C10 H24 N4)] N C S'
_chemical_formula_moiety         'C12 H24 Cr N6 S2 +, C N S -'
_chemical_formula_sum            'C13 H24 Cr N7 S3'
_chemical_formula_weight         426.57
_chemical_name_systematic
'<i>cis</i>-(1,4,8,11-Tetraazacyclotetradecane-\k<i>N</i>^4^)bis(thiocyanato-\k<i>N</i>)chromium(III) thiocyanate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.590(2)
_cell_length_b                   7.6970(15)
_cell_length_c                   23.750(5)
_cell_measurement_reflns_used    39021
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      1.88
_cell_volume                     1929.4(7)
_computing_cell_refinement       '<i>HKL3000</i>  (Otwinowski & Minor, 1997)'
_computing_data_collection
' <i>ADSC Quantum-210 ADX</i>  (Arvai & Nielsen, 1983)'
_computing_data_reduction        '<i>HKL3000</i>  (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.740
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16587
_diffrn_reflns_theta_full        26.359
_diffrn_reflns_theta_max         29.499
_diffrn_reflns_theta_min         2.009
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(HKL3000 SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             89
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.464
_refine_ls_extinction_coef       0.0149(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   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0369P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                3998
_reflns_number_total             4727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lr2107.cif
_cod_data_source_block           I
_cod_database_code               2238219
_cod_database_fobs_code          2238219