Polymorphic layered copper phosphonates: exfoliation and proton conductivity studies.
Liu, Bei; Liu, Jing-Cui; Shen, Yang; Feng, Jian-Shen; Bao, Song-Song; Zheng, Li-Min; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6539–6545; doi:10.1039/c9dt00970a

data_7049621
_publ_section_title
;
 Polymorphic layered copper phosphonates: exfoliation and proton
 conductivity studies.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6539
_journal_page_last               6545
_journal_paper_doi               10.1039/c9dt00970a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C11 H9 Cu O6 P'
_chemical_formula_sum            'C11 H9 Cu O6 P'
_chemical_formula_weight         331.69
_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
;
2018-10-26 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.542(3)
_cell_length_b                   7.6994(7)
_cell_length_c                   7.7667(7)
_cell_measurement_reflns_used    3444
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.314
_cell_measurement_theta_min      2.17
_cell_volume                     2244.9(3)
_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  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7625
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.170
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+45.2347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2501
_reflns_number_total             2742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00970a2.cif
_cod_data_source_block           alfa_Cu_1
_cod_depositor_comments
'Adding full bibliography for 7049621--7049623.cif.'
_cod_original_cell_volume        2245.0(3)
_cod_database_code               7049621
_shelx_estimated_absorpt_t_min   0.570
_shelx_estimated_absorpt_t_max   0.817
_shelxl_version_number           2013-4
_shelx_res_checksum              37431