<i>cis</i>-(Carbonato-κ^2^<i>O</i>,<i>O</i>')(<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)chromium(III) bromide monohydrate
Liliana Dobrzańska; Acta Crystallographica Section E 61 (2005) m1625–m1627; doi:10.1107/S1600536805023172

data_2206456
_publ_section_title
;<i>cis</i>-(Carbonato-\k^2^<i>O</i>,<i>O</i>')(<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>)chromium(III)
 bromide monohydrate
;
_journal_coeditor_code           HK6026
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1625
_journal_page_last               m1627
_journal_paper_doi               10.1107/S1600536805023172
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cr (C O3) (C16 H36 N4)] Br, H2 O'
_chemical_formula_moiety         'C17 H36 Cr N4 O3 +, Br -. H2 O'
_chemical_formula_sum            'C17 H38 Br Cr N4 O4'
_chemical_formula_weight         494.42
_chemical_name_systematic
'cis-(Carbonato-\k^2^O,O')(rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^N)chromium(III) bromide monohydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.334(4)
_cell_angle_beta                 90.305(5)
_cell_angle_gamma                111.828(4)
_cell_formula_units_Z            2
_cell_length_a                   8.633(2)
_cell_length_b                   10.924(3)
_cell_length_c                   13.296(4)
_cell_measurement_reflns_used    2358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.372
_cell_measurement_theta_min      2.152
_cell_volume                     1086.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-SEED (Atwood & Barbour, 2003; Barbour, 2001)
;
_computing_publication_material
;
X-SEED
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12482
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  0.6953
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.256
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0584P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                3792
_reflns_number_total             4995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6026.cif
_cod_data_source_block           I
_cod_database_code               2206456
_cod_database_fobs_code          2206456