Crystal structures of the water and acetone monosolvates of bis[4′-(pyridin-4-yl)-2,2′:6′,2′′-terpyridine]manganese(II) bis(hexafluoridophosphate)
Lourenço, Leandro M. O.; Almeida Paz, Filipe A.; Fernandes, José A.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 330–; doi:10.1107/S2056989015003503

data_2019884
_publ_section_title
;
 Crystal structures of the water and acetone monosolvates of
 bis[4&#x2032;-(pyridin-4-yl)-2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridine]manganese(II)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           HG5428
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              330
_journal_paper_doi               10.1107/S2056989015003503
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (C20 H14 N4)2] (P F6)2, H2 O'
_chemical_formula_moiety         'C40 H28 Mn N8, 2(F6 P), H2 O'
_chemical_formula_sum            'C40 H30 F12 Mn N8 O P2'
_chemical_formula_weight         983.60
_chemical_name_systematic
;
Bis[4'-(pyridin-4-yl)-2,2':6',2''-terpyridine]manganese(II)
bis(hexafluoridophosphate) monohydrate
;
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.3892(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2389(5)
_cell_length_b                   15.3506(5)
_cell_length_c                   16.5549(5)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      2.33
_cell_volume                     4071.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.654
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       Block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         7445
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+15.4857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2444
_reflns_number_gt                5275
_reflns_number_total             7445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5428sup1.cif
_cod_data_source_block           1
_cod_database_code               2019884
_cod_database_fobs_code          2019884
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              35116
_shelx_res_checksum              96871