Mixed-ligand Mn^II^ and Cu^II^ complexes with alternating 2,2'-bipyrimidine and terephthalate bridges
Poleti, Dejan; Rogan, Jelena; Rodić, Marko V.; Radovanović, Lidija; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614028113

data_2019790
_publ_section_title
;
 Mixed-ligand Mn^II^ and Cu^II^ complexes with alternating
 2,2'-bipyrimidine and terephthalate bridges
;
_journal_coeditor_code           SK3573
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614028113
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cu3 (C8 H4 O4)2 (O H)2 (C8 H6 N4) (H2 O)4] , 4H2 O'
_chemical_formula_moiety         'C24 H24 Cu3 N4 O14, 4(H2 O)'
_chemical_formula_sum            'C24 H32 Cu3 N4 O18'
_chemical_formula_weight         855.15
_chemical_name_systematic
'<i>catena</i>-Poly[[[aquacopper(II)]-\m-aqua-\m-hydroxido-\m-terephthalato-\k^2^<i>O</i>^1^:<i>O</i>^1'^-copper(II)-\m-aqua-\m-hydroxido-\m-terephthalato-\k^2^<i>O</i>^1^:<i>O</i>^1'^-[aquacopper(II)]-\m-2,2'-bipyrimidine-\k^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^] tetrahydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.565(3)
_cell_angle_beta                 75.167(3)
_cell_angle_gamma                81.404(3)
_cell_formula_units_Z            1
_cell_length_a                   6.7148(2)
_cell_length_b                   10.7900(3)
_cell_length_c                   11.7620(5)
_cell_measurement_reflns_used    4736
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      72.5160
_cell_measurement_theta_min      4.9350
_cell_volume                     770.25(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008), ORTEP-3 for Windows (Farrugia,
2012)
and ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010), PLATON (Spek, 2009) and PARST
(Nardelli, 1995)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini S CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8206
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.112
_diffrn_reflns_theta_min         4.382
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'translucent green'
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             435
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0468P)^2^+0.7262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2885
_reflns_number_total             3036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3573sup1.cif
_cod_data_source_block           II
_cod_database_code               2019790
_cod_database_fobs_code          2019790
_shelx_hkl_checksum              26578
_shelx_res_checksum              9981
_shelxl_version_number           .2013