Solvation effects on transition metal hydricity.
Tsay, Charlene; Livesay, Brooke N.; Ruelas, Samantha; Yang, Jenny Y.; Journal of the American Chemical Society 137 (2015) 14114–14121; doi:10.1021/jacs.5b07777

data_4129533
_publ_section_title
;
 Solvation effects on transition metal hydricity.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14114
_journal_page_last               14121
_journal_paper_doi               10.1021/jacs.5b07777
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C14 H35 N Ni O8 P4, 2(B F4)'
_chemical_formula_sum            'C14 H35 B2 F8 N Ni O8 P4'
_chemical_formula_weight         701.64
_chemical_melting_point          ?
_chemical_name_common            '[(DHMPE)2Ni-NCMe][BF4]2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.4417(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1364(10)
_cell_length_b                   8.9717(5)
_cell_length_c                   17.6822(10)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.33
_cell_volume                     2713.1(3)
_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      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.937
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31683
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.844
_diffrn_reflns_theta_min         1.191
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.92218
_exptl_absorpt_correction_T_min  0.78387
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0340P)^2^+1.1200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5790
_reflns_number_total             6656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b07777_si_002.cif
_cod_data_source_block           jyy41
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4129533
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              74271
_shelx_hkl_checksum              72511