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_7009045
_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            'C18 H27 Cl3 Cr N3'
_chemical_formula_weight         443.8
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             98-02-04
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                115.93(3)
_cell_angle_beta                 101.53(3)
_cell_angle_gamma                105.48(3)
_cell_formula_units_Z            4
_cell_length_a                   15.530(5)
_cell_length_b                   13.770(7)
_cell_length_c                   12.697(5)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      18.6
_cell_volume                     2190.7(19)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_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       CAD4
_diffrn_measurement_method       '2\Q-\w scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .047
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            .139000+05
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    .89
_exptl_absorpt_correction_T_max  .94
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XTAL absorb'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .08
_refine_diff_density_max         .486
_refine_diff_density_min         -.371
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.284
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .101
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .068
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .067
_refine_ls_wR_factor_ref         .056
_reflns_d_resolution_high        .841
_reflns_d_resolution_low         13.932
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              14
_reflns_limit_l_min              -15
_reflns_number_gt                4519
_reflns_number_total             7710
_reflns_threshold_expression     refl_observed_if_I____>2.000_sigma(I___)
_cod_data_source_file            a908349i.txt
_cod_data_source_block           mvbcrc
_cod_original_cell_volume        2191(2)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               7009045