Reactions of [(dmpe)<sub>2</sub>MnH(C<sub>2</sub>H<sub>4</sub>)]: synthesis and characterization of manganese(i) borohydride and hydride complexes.
Price, Jeffrey S.; DeJordy, Declan M.; Emslie, David J. H.; Britten, James F.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9983–9994; doi:10.1039/d0dt01726d

data_7704767
_publ_section_title
;
 Reactions of [(dmpe)<sub>2</sub>MnH(C<sub>2</sub>H<sub>4</sub>)]:
 synthesis and characterization of manganese(i) borohydride and hydride
 complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9983
_journal_page_last               9994
_journal_paper_doi               10.1039/d0dt01726d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C18 H48.75 Mn P6'
_chemical_formula_sum            'C18 H49 Mn P6'
_chemical_formula_weight         506.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-04-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-08 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.843(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.562(4)
_cell_length_b                   9.4569(18)
_cell_length_c                   28.035(5)
_cell_measurement_reflns_used    1890
_cell_measurement_temperature    100
_cell_measurement_theta_max      16.929
_cell_measurement_theta_min      2.408
_cell_volume                     5450.9(18)
_computing_structure_refinement  'SHELXL-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker 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  0.2398
_diffrn_reflns_av_unetI/netI     0.5649
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            85573
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.254
_diffrn_reflns_theta_min         1.746
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.8395.
The \l/2 correction factor is 0.00150.'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.644
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         26856
_refine_ls_number_restraints     910
_refine_ls_restrained_S_all      0.638
_refine_ls_R_factor_all          0.2458
_refine_ls_R_factor_gt           0.0888
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7385
_reflns_number_total             26856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01726d3.cif
_cod_data_source_block           MnHdmpe3_trans
_cod_depositor_comments
'Adding full bibliography for 7704762--7704768.cif.'
_cod_original_cell_volume        5451.0(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7704767
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2014/4
_shelx_res_checksum              51233