Modular Synthesis of Diarylalkynes and Their Efficient Conversion into Luminescent Tetraarylbutadienes
Shynkaruk, Olena; Qi, Yanyu; Cottrell-Callbeck, Aiden; Torres Delgado, William; McDonald, Robert; Ferguson, Michael J.; He, Gang; Rivard, Eric; Organometallics 35 (2016) 2232–; doi:10.1021/acs.organomet.6b00298

data_4086624
_publ_section_title
;
 Modular Synthesis of Diarylalkynes and Their Efficient Conversion into
 Luminescent Tetraarylbutadienes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2232
_journal_paper_doi               10.1021/acs.organomet.6b00298
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C50 H54 Zr'
_chemical_formula_sum            'C50 H54 Zr'
_chemical_formula_weight         746.15
_chemical_name_common            6a
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                99.7859(7)
_cell_angle_beta                 100.4733(8)
_cell_angle_gamma                102.8382(7)
_cell_formula_units_Z            4
_cell_length_a                   12.1953(2)
_cell_length_b                   17.8804(3)
_cell_length_c                   19.9108(3)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.68
_cell_measurement_theta_min      2.60
_cell_volume                     4061.20(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15789
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.103
_diffrn_reflns_theta_min         2.313
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1 (Sheldrick 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         15789
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+2.2676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14538
_reflns_number_total             15789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00298_si_002.cif
_cod_data_source_block           riv14b9
_cod_original_cell_volume        4061.19(11)
_cod_database_code               4086624
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.775
_shelxl_version_number           2014-3
_shelx_res_checksum              26437
_shelx_hkl_checksum              79503