Synthesis, Crystal Structure, and Characterization of Two Novel One- and Two-Dimensionally Polymeric Copper(II) Phosphonoacetates
Köferstein, Roberto; Arnold, Michael; Robl, Christian; Zeitschrift für anorganische und allgemeine Chemie 643 (2017) 276–; doi:10.1002/zaac.201600457

data_1549552
_publ_section_title
;
 Synthesis, Crystal Structure, and Characterization of Two Novel One- and
 Two-Dimensionally Polymeric Copper(II) Phosphonoacetates
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              276
_journal_paper_doi               10.1002/zaac.201600457
_journal_volume                  643
_journal_year                    2017
_chemical_formula_sum            'C2 H12 Cu1.5 O10 P'
_chemical_formula_weight         322.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                94.980(10)
_cell_angle_beta                 105.710(10)
_cell_angle_gamma                109.840(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0820(10)
_cell_length_b                   8.0010(10)
_cell_length_c                   10.8360(10)
_cell_measurement_temperature    293(2)
_cell_volume                     468.08(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3486
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    3.647
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_F_000             325
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.143
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_restrained_S_obs      1.199
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_obs          0.0291
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0565
_refine_ls_wR_factor_obs         0.0527
_reflns_number_observed          1815
_reflns_number_total             2249
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            B16RT1.CIF
_cod_data_source_block           b16rt1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        468.08(11)
_cod_original_formula_sum        'C2 H12 Cu1.50 O10 P'
_cod_database_code               1549552