Interrelationships between the tetrahedral and planar polymorphs of bis(3-ethylamino-1-phenyl-but-2-en-1-ono)nickel(ii) and structural comparisons with related CoII, NiII, CuII, and ZnII complexes
Powers, Xian B.; Ghiassi, Kamran B.; Greenfield, Joshua T.; Olmstead, Marilyn M.; Balch, Alan L.; CrystEngComm  (2017) –; doi:10.1039/C7CE00638A

data_7228174
_publ_section_title
;
 Interrelationships between the tetrahedral and planar polymorphs of
 bis(3-ethylamino-1-phenyl-but-2-en-1-ono)nickel(ii) and structural
 comparisons with related CoII, NiII, CuII, and ZnII complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00638A
_journal_year                    2017
_chemical_formula_moiety         'C24 H28 Co N2 O2'
_chemical_formula_sum            'C24 H28 Co N2 O2'
_chemical_formula_weight         435.41
_chemical_name_common            Co(B-Et)2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-17 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                102.934(2)
_cell_angle_beta                 94.203(2)
_cell_angle_gamma                117.9330(18)
_cell_formula_units_Z            4
_cell_length_a                   12.6021(17)
_cell_length_b                   13.2685(18)
_cell_length_c                   14.856(2)
_cell_measurement_reflns_used    6139
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.86
_cell_volume                     2092.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.689
_diffrn_reflns_theta_min         1.437
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.625
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         13854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0536P)^2^+0.4340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9361
_reflns_number_total             13854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00638a1.cif
_cod_data_source_block           xbp19
_cod_database_code               7228174
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              62715