Molybdenum dinitrogen complex supported by a cyclohexane-based triphosphine ligand and dmpm.
Weyrich, Thomas; Krahmer, Jan; Engesser, Tobias A.; Näther, Christian; Tuczek, Felix; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6019–6025; doi:10.1039/c8dt04738c

data_7048821
_publ_section_title
;
 Molybdenum dinitrogen complex supported by a cyclohexane-based
 triphosphine ligand and dmpm.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6019
_journal_page_last               6025
_journal_paper_doi               10.1039/c8dt04738c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C59 H48 Mo N2 P5'
_chemical_formula_weight         1035.78
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-11-30 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.947(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9372(4)
_cell_length_b                   22.1222(5)
_cell_length_c                   19.5024(7)
_cell_measurement_reflns_used    25674
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.299
_cell_measurement_theta_min      1.902
_cell_volume                     5279.2(3)
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_collection       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25674
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.299
_diffrn_reflns_theta_min         1.902
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.9063
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         9552
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0883P)^2^+1.4878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7003
_reflns_number_total             9552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04738c2.cif
_cod_data_source_block           felix166
_cod_depositor_comments
'Adding full bibliography for 7048821--7048822.cif.'
_cod_database_code               7048821
_shelxl_version_number           2014-3
_shelx_res_checksum              49844