NH<sub>3</sub> and (NH<sub>2</sub>)<sup>1-</sup> as ligands in yttrium metallocene chemistry.
Boshart, Monica D.; Ziller, Joseph W.; Evans, William J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 5098–5101; doi:10.1039/C8DT00543E

data_7045816
_publ_section_title
;
 NH<sub>3</sub> and (NH<sub>2</sub>)<sup>1-</sup> as ligands in yttrium
 metallocene chemistry.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5098
_journal_page_last               5101
_journal_paper_doi               10.1039/C8DT00543E
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C48 H61 B N O Y'
_chemical_formula_weight         767.69
_chemical_name_systematic        '[(C5Me5)2Y(THF)NH3][BPh4]'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-12 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7762(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7992(9)
_cell_length_b                   22.5790(18)
_cell_length_c                   15.3847(12)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.24
_cell_volume                     4096.7(6)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.602
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.509
_exptl_crystal_size_min          0.504
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+2.3827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7807
_reflns_number_total             9027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00543e2.cif
_cod_data_source_block           mdb17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045815--7045816.cif.
;
_cod_database_code               7045816
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.527
_shelx_res_checksum              24775