Metal diphosphonates with double-layer and pillared layered structures based on N-cyclohexylaminomethanediphosphonate
Su, Yan-Hui; Cao, Deng-Ke; Duan, Yan; Li, Yi-Zhi; Zheng, Li-Min; Journal of Solid State Chemistry 183 (2010) 1588–1594; doi:10.1016/j.jssc.2010.05.008

data_1563545
_publ_section_title
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 Metal diphosphonates with double-layer and pillared layered structures
 based on N-cyclohexylaminomethanediphosphonate
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_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1588
_journal_page_last               1594
_journal_paper_doi               10.1016/j.jssc.2010.05.008
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C19 H36 Co2 N3 O13 P4'
_chemical_formula_sum            'C19 H36 Co2 N3 O13 P4'
_chemical_formula_weight         756.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.980(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6298(18)
_cell_length_b                   18.673(7)
_cell_length_c                   27.932(10)
_cell_measurement_reflns_used    514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.20
_cell_measurement_theta_min      2.97
_cell_volume                     2882.6(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15262
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamella
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3599
_reflns_number_total             5635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1582.cif
_cod_data_source_block           90331c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1563545