Structures of Chromium(III) Cyclam Complexes. 6. <i>trans</i>-Aquahydroxy(1,4,8,11-tetraazacyclotetradecane)chromium(III) Dibromide Hydrate
Palmer, R. A.; Potter, B. S.; Tanriverdi, S.; Lisgarten, J. N.; Flint, C. D.; Gazi, D. M.; Acta Crystallographica Section C 52 (1996) 1177–1180; doi:10.1107/S0108270195012996

data_2004883
_publ_section_title
;
 Structures of Chromium(III) Cyclam Complexes. 6.
 <i>trans</i>-Aquahydroxy(1,4,8,11-tetraazacyclotetradecane)chromium(III)
 Dibromide Hydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1177
_journal_page_last               1180
_journal_paper_doi               10.1107/S0108270195012996
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H31 Br2 Cr1 N4 O3'
_chemical_formula_sum            'C10 H31 Br2 Cr N4 O3'
_chemical_formula_weight         465.2
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_type_scat_source           SHELX
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.049(3)
_cell_length_b                   17.018(3)
_cell_length_c                   17.071(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     3500.4(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            5558
_diffrn_reflns_theta_max         73
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.838
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.225
_refine_ls_extinction_coef       0.00080(10)
_refine_ls_extinction_method     SHELXL92
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1927
_refine_ls_R_factor_obs          '0.0629 (0.0691 all data)'
_refine_ls_shift/esd_max         '-0.245 for H15 U~11~ parameter'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F^2^) + (0.1251P)^2^ + 0.02P]
where P = [Max(F~o~^2^,0) + 2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         '0.1485 (0.1637 all data)'
_reflns_number_observed          2990
_reflns_number_total             3493
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1105.cif
_cod_data_source_block           hu1105a
_cod_original_cell_volume        3500.4
_cod_original_sg_symbol_Hall     '-P 2bc -2ac'
_cod_original_formula_sum        'C10 H31 Br2 Cr1 N4 O3'
_cod_database_code               2004883