Tuning of coordination geometry via cooperation of inter- and intramolecular hydrogen bonds in bis(benzoylacetonato)manganese(ii) adducts with pyridine derivatives
Cvrtila, Ivica; Stilinović, Vladimir; Kaitner, Branko; CrystEngComm 15 (2013) 6585–; doi:10.1039/c3ce40826d

data_7210373
_publ_section_title
;
 Tuning of coordination geometry via cooperation of inter- and
 intramolecular hydrogen bonds in bis(benzoylacetonato)manganese(ii)
 adducts with pyridine derivatives
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6585
_journal_paper_doi               10.1039/c3ce40826d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C32 H34 Mn N4 O4'
_chemical_formula_sum            'C32 H34 Mn N4 O4'
_chemical_formula_weight         593.57
_chemical_name_systematic
;
cis-bis(Benzoylacetonato)bis(2-amino-5-methylpyridine)manganese(II)
;
_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_date             2013-01-03T16:25:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.849(4)
_cell_angle_beta                 73.618(4)
_cell_angle_gamma                74.865(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1610(4)
_cell_length_b                   12.6475(5)
_cell_length_c                   12.9842(6)
_cell_measurement_reflns_used    5534
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      39.0601
_cell_measurement_theta_min      4.005
_cell_volume                     1545.34(12)
_computing_cell_refinement
;
CrysAlis RED 170 (Oxford Diffraction Poland Sp., 2003)
;
_computing_data_collection
;
CrysAlis CCD 170 (Oxford Diffraction Poland Sp., 2003)
;
_computing_data_reduction
;
CrysAlis RED 170 (Oxford Diffraction Poland Sp., 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
'SIR-92 (Altomare, Cascanaro, Giacovazzo, Gualardi, 1993)'
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       'omega scan'
_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  0.025
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11979
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5965
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                4081
_reflns_number_total             5965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40826d.txt
_cod_data_source_block           cis-2Am5MePy
_cod_original_cell_volume        1545.34(11)
_cod_database_code               7210373