m-phosphonobenzoic acid and copper(II) as precursors of helical chain and lamellar hybrid materials
Rueff, Jean-Michel; Caignaert, Vincent; Leclaire, André; Simon, Charles; Haelters, Jean-Pierre; Jaffrès, Paul-Alain; CrystEngComm 11 (2009) 556–559; doi:10.1039/b816132c

data_7215542
_publ_section_title
;
 m-phosphonobenzoic acid and copper(II) as precursors of helical chain and
 lamellar hybrid materials
;
_journal_coden_ASTM              CRECF4
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              556
_journal_page_last               559
_journal_paper_doi               10.1039/b816132c
_journal_volume                  11
_journal_year                    2009
_chemical_compound_source        'hydrothermal synthesis'
_chemical_formula_moiety         'C7 H7 Cu1 O6 P1'
_chemical_formula_sum            'C7 H7 Cu O6 P'
_chemical_formula_weight         281.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.016(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8414(3)
_cell_length_b                   32.557(3)
_cell_length_c                   5.7845(9)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      6.
_cell_volume                     906.74(17)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       '\F/\W scan'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12609
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_diffrn_reflns_theta_max         35.99
_diffrn_reflns_theta_min         5.80
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Bruker (2001)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.0625
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.81
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    refall
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_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000049F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0295
_refine_ls_wR_factor_ref         0.0308
_reflns_number_gt                3097
_reflns_number_total             4066
_reflns_threshold_expression     I>3\s(I)
_cod_duplicate_entry             7200472
_cod_data_source_file            b816132c.cif
_cod_data_source_block           (II)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-18

 Marked entry as a duplicate of entry 7200472.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_cell_volume        906.74(18)
_cod_original_formula_sum        'C7 H7 Cu1 O6 P1'
_cod_database_code               7215542