Three-component 1D and 2D metal phosphonates: structural variability, topological analysis and catalytic hydrocarboxylation of alkanes
Demadis, Konstantinos D.; Anagnostou, Zafeiria; Panera, Aggeliki; Mezei, Gellert; Kirillova, Marina V.; Kirillov, Alexander M.; RSC Adv. 7 (2017) 17788–; doi:10.1039/C7RA00738H

data_7227925
_publ_section_title
;
 Three-component 1D and 2D metal phosphonates: structural variability,
 topological analysis and catalytic hydrocarboxylation of alkanes
;
_journal_issue                   29
_journal_name_full               'RSC Adv.'
_journal_page_first              17788
_journal_paper_doi               10.1039/C7RA00738H
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C12 H18 Mn N2 O8 P2'
_chemical_formula_weight         435.16
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-05 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.5780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3487(3)
_cell_length_b                   14.3471(4)
_cell_length_c                   10.0005(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1689.04(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23096
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.701
_diffrn_reflns_theta_min         2.238
_exptl_absorpt_coefficient_mu    1.016
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0436P)^2^+0.8375P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2088
_reflns_number_total             2388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra00738h2.cif
_cod_data_source_block           GMKDZ1_0m
_cod_database_code               7227925
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2013-2
_shelx_res_checksum              88325