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#$Date: 2017-09-29 02:08:17 +0300 (Fri, 29 Sep 2017) $
#$Revision: 201470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/65/4126509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126509
loop_
_publ_author_name
'Cammarota, Ryan C.'
'Vollmer, Matthew V.'
'Xie, Jing'
'Ye, Jingyun'
'Linehan, John C.'
'Burgess, Samantha A.'
'Appel, Aaron M.'
'Gagliardi, Laura'
'Lu, Connie C.'
_publ_section_title
;
 A bimetallic nickel-gallium complex catalyzes CO2 hydrogenation via the
 intermediacy of an anionic d(10) nickel hydride.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07911
_journal_year                    2017
_chemical_formula_moiety         'C39 H60 Ga N4 Ni P3, C36 H30 N P2'
_chemical_formula_sum            'C75 H90 Ga N5 Ni P5'
_chemical_formula_weight         1344.79
_chemical_name_common            PPNLGaNiH
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.819(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6991(12)
_cell_length_b                   13.8494(7)
_cell_length_c                   25.4751(12)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      2.35
_cell_volume                     7776.8(7)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B., 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            175554
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.182
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       prism
_exptl_crystal_F_000             2836
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7465
_exptl_transmission_factor_min   0.7014
_refine_diff_density_max         2.647
_refine_diff_density_min         -3.169
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         29695
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0699P)²+5.1696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20428
_reflns_number_total             29695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b07911_si_001.cif
_cod_data_source_block           mo_17005_0m_a_sqd
_cod_database_code               4126509
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.944
