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_7210367
_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         'C30 H28 Mn N2 O4'
_chemical_formula_sum            'C30 H28 Mn N2 O4'
_chemical_formula_weight         535.48
_chemical_name_systematic
;
Bis(benzoylacetonato)bis(pyridine)manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-13T14:52:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 141.110(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6425(7)
_cell_length_b                   17.5482(9)
_cell_length_c                   11.5193(8)
_cell_measurement_reflns_used    2407
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      39.7072
_cell_measurement_theta_min      3.8193
_cell_volume                     1350.65(17)
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6161
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                1857
_reflns_number_total             2906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40826d.txt
_cod_data_source_block           Py
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210367