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_4348514
_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         'C24 H38 Cr1 N4,Cl1,3(C1 H4 O1)'
_chemical_formula_sum            'C27 H50 Cl Cr N4 O3'
_chemical_formula_weight         566.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                86.353(3)
_cell_angle_beta                 72.292(3)
_cell_angle_gamma                80.406(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0216(5)
_cell_length_b                   12.0315(6)
_cell_length_c                   13.4308(4)
_cell_measurement_reflns_used    15764
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.191
_cell_measurement_theta_min      1.592
_cell_volume                     1520.97(12)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_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  0.023
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15764
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.191
_diffrn_reflns_theta_min         1.592
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       brick
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.720
_exptl_crystal_size_min          0.540
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.1665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5623
_reflns_number_total             7336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01285_si_002.cif
_cod_data_source_block           SFTCR3
_cod_database_code               4348514
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.775
_shelx_res_checksum              64947
_shelx_hkl_checksum              58483