Structural insights into the coordination chemistry and reactivity of a 3,3′-bis-imine-2,2′-bipyridine ligand
Gumbau-Brisa, R.; Hayward, J. J.; Wallis, J. D.; Rawson, J. M.; Pilkington, M.; CrystEngComm 18 (2016) 1892–; doi:10.1039/C5CE02349A

data_7224028
_publ_section_title
;
 Structural insights into the coordination chemistry and reactivity of a
 3,3&#x2032;-bis-imine-2,2&#x2032;-bipyridine ligand
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1892
_journal_paper_doi               10.1039/C5CE02349A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C38 H40 Cl4 Mn2 N8 O4'
_chemical_formula_weight         924.46
_chemical_name_systematic
'[6-(2'-Hydroxyphenyl)-6,7-dihydro-5H-dipyrido[3,2-d:2',3'-f][1,3]diazepine]manganese(II)dichloride dimer'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-17 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                64.848(3)
_cell_angle_beta                 88.440(4)
_cell_angle_gamma                72.810(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4410(5)
_cell_length_b                   10.9557(6)
_cell_length_c                   10.9598(6)
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      3.06
_cell_volume                     973.92(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12488
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.4525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                3961
_reflns_number_total             4811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02349a2.cif
_cod_data_source_block           rog02
_cod_depositor_comments
'Adding full bibliography for 7224025--7224030.cif.'
_cod_original_cell_volume        973.92(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224028