Trichloro(1,4,7-tri-<i>n</i>-butyl-1,4,7-triazacyclononane-<i>N</i>,<i>N</i>',<i>N</i>'')chromium
Wu, F.-J.; Stahly, P.; Fronczek, F.R.; Watkins, S.F.; Acta Crystallographica Section C 51 (1995) 18–20; doi:10.1107/S0108270194006268

data_2010360
_publ_section_title
Trichloro(1,4,7-tri-<i>n</i>-butyl-1,4,7-triazacyclononane-<i>N</i>,<i>N</i>',<i>N</i>'')chromium
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              18
_journal_page_last               20
_journal_paper_doi               10.1107/S0108270194006268
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H39 Cl3 Cr1 N3'
_chemical_formula_sum            'C18 H39 Cl3 Cr N3'
_chemical_formula_weight         455.9
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 117.906(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.5320(7)
_cell_length_b                   13.8170(10)
_cell_length_c                   14.0625(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     2323.5(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4453
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       'prism fragment'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.08
_refine_ls_extinction_coef       'g = 3.5E-8(13)'
_refine_ls_extinction_method     '1/(I + gI~c~) applied to F~c~'
_refine_ls_goodness_of_fit_obs   1.475
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     383
_refine_ls_number_reflns         2939
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2939
_reflns_number_total             4084
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1036.cif
_cod_data_source_block           bk1036a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(I) +
(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2323.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H39 Cl3 Cr1 N3'
_cod_database_code               2010360