Zinc(ii), cobalt(ii) and manganese(ii) networks with phosphoserine ligand: synthesis, crystal structures and magnetic and proton conductivity properties.
Vallejo, J.; Salcedo, I. R.; Colodrero, R. M. P.; Cabeza, A.; Switlicka, A.; Cano, J.; Viciano-Chumillas, M; Dalton transactions (Cambridge, England : 2003) 46 (2017) 16570–16579; doi:10.1039/c7dt03474a

data_7702153
_publ_section_title
;
 Zinc(ii), cobalt(ii) and manganese(ii) networks with phosphoserine
 ligand: synthesis, crystal structures and magnetic and proton
 conductivity properties.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16570
_journal_page_last               16579
_journal_paper_doi               10.1039/c7dt03474a
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C3 H6 N O6 P Zn'
_chemical_formula_sum            'C3 H6 N O6 P Zn'
_chemical_formula_weight         248.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1818(6)
_cell_length_b                   7.6909(9)
_cell_length_c                   17.7166(15)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.6750
_cell_measurement_theta_min      4.3380
_cell_volume                     706.05(13)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2462
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         3.508
_exptl_absorpt_coefficient_mu    3.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.22692
_exptl_crystal_size_mid          0.05909
_exptl_crystal_size_min          0.04843
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 403 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0224P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                1132
_reflns_number_total             1248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03474a2.cif
_cod_data_source_block           vv55a
_cod_database_code               7702153
_shelxl_version_number           2014/6
_shelx_res_checksum              81600