Cr(III)-HMC (HMC = 5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane) Alkynyl Complexes: Preparation and Emission Properties.
Tyler, Sarah F.; Judkins, Eileen C.; Song, You; Cao, Fan; McMillin, David R.; Fanwick, Phillip E.; Ren, Tong; Inorganic chemistry 55 (2016) 8736–8743; doi:10.1021/acs.inorgchem.6b01285

data_4348511
_publ_section_title
;
 Cr(III)-HMC (HMC =
 5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane) Alkynyl
 Complexes: Preparation and Emission Properties.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8736
_journal_page_last               8743
_journal_paper_doi               10.1021/acs.inorgchem.6b01285
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C32 H46 Cr1 N4,Cl1'
_chemical_formula_sum            'C32 H46 Cl Cr N4'
_chemical_formula_weight         574.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0947(3)
_cell_length_b                   15.2858(2)
_cell_length_c                   21.6894(5)
_cell_measurement_reflns_used    54138
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.268
_cell_measurement_theta_min      1.948
_cell_volume                     6330.7(2)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Collect (Nonius, 1998)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54138
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         1.948
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       brick
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+1.8214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4950
_reflns_number_total             7772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01285_si_002.cif
_cod_data_source_block           SFTCR1
_cod_database_code               4348511
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.879
_shelx_res_checksum              70300
_shelx_hkl_checksum              64298