Group 6 metal complexes of 1,3,5-tri(4-pentynyl)-1,3,5-triazacyclohexane
Baker, Murray V.; Brown, David H.; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2000) 763–; doi:10.1039/a908349i

data_7009046
_publ_section_title
;
 Group 6 metal complexes of
 1,3,5-tri(4-pentynyl)-1,3,5-triazacyclohexane
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              763
_journal_paper_doi               10.1039/a908349i
_journal_year                    2000
_chemical_formula_sum            'C6 H15 Br3 Cr N3'
_chemical_formula_weight         420.92
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.476(2)
_cell_length_b                   12.1587(10)
_cell_length_c                   7.0261(8)
_cell_measurement_reflns_used    5613
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     1322.1(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .033
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14359
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.90
_exptl_absorpt_correction_T_max  .695
_exptl_absorpt_correction_T_min  .398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       bar
_exptl_crystal_F_000             804
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.27
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       1462(213)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.489
_refine_ls_goodness_of_fit_ref   1.585
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .04
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .044
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .045
_refine_ls_wR_factor_ref         .044
_reflns_d_resolution_high        .731
_reflns_d_resolution_low         7.726
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1449
_reflns_number_total             1745
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            a908349i.txt
_cod_data_source_block           dbcrb
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_original_sg_symbol_H-M      p_n_m_a
_cod_original_formula_sum        'C6 H15 Br3 Cr1 N3'
_cod_database_code               7009046