K2MnII2(H2O)2C2O4(HPO3)2: a new 2D manganese(ii) oxalatophosphite with double-layered honeycomb sheets stabilized by potassium ions
Orive, Joseba; Sivasamy, Ramesh; Fernández de Luis, Roberto; Mosquera, Edgar; Arriortua, María I.; CrystEngComm 20 (2018) 301–; doi:10.1039/C7CE01637A

data_7229642
_publ_section_title
;
 K2MnII2(H2O)2C2O4(HPO3)2: a new 2D manganese(ii) oxalatophosphite with
 double-layered honeycomb sheets stabilized by potassium ions
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              301
_journal_paper_doi               10.1039/C7CE01637A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C2 H6 K2 Mn2 O12 P2'
_chemical_formula_weight         472.09
_chemical_name_systematic        'potassium manganese(II) oxalatophosphite '
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-28T15:31:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-09-10 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.7371(2)
_cell_length_b                   9.7371(2)
_cell_length_c                   22.4924(5)
_cell_measurement_reflns_used    7232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.095
_cell_measurement_theta_min      2.402
_cell_volume                     1846.82(7)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2439
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0106359
_diffrn_orient_matrix_UB_12      -0.0414066
_diffrn_orient_matrix_UB_13      0.0238583
_diffrn_orient_matrix_UB_21      -0.0151703
_diffrn_orient_matrix_UB_22      0.0459929
_diffrn_orient_matrix_UB_23      0.0205945
_diffrn_orient_matrix_UB_31      -0.0820588
_diffrn_orient_matrix_UB_32      -0.0569794
_diffrn_orient_matrix_UB_33      -0.0007283
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_density_meas      2.53(4)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis'
_exptl_crystal_size_max          0.2689
_exptl_crystal_size_mid          0.0834
_exptl_crystal_size_min          0.0726
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+1.4895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                1431
_reflns_number_total             1507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01637a2.cif
_cod_data_source_block           jli245_final
_cod_depositor_comments          'Adding full bibliography for 7229642.cif.'
_cod_database_code               7229642