Crystal Structure and Characterization of Two Layered Copper(II) Coordination Polymers with Anions of 3-Phosphonopropionic Acid and (RS )-2-Phosphonobutyric Acid'
Köferstein, Roberto; Arnold, Michael; Robl, Christian; Zeitschrift für anorganische und allgemeine Chemie 644 (2018) 205–; doi:10.1002/zaac.201700453

data_1549554
_publ_section_title
;
 Crystal Structure and Characterization of Two Layered Copper(II)
 Coordination Polymers with Anions of 3-Phosphonopropionic Acid and (RS
 )-2-Phosphonobutyric Acid'
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              205
_journal_paper_doi               10.1002/zaac.201700453
_journal_volume                  644
_journal_year                    2018
_chemical_formula_sum            'C3 H9 Cu O7 P'
_chemical_formula_weight         251.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.1247(15)
_cell_length_b                   9.1900(9)
_cell_length_c                   21.023(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1569.7(4)
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1700
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.985
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_F_000             1016
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.600
_refine_ls_goodness_of_fit_obs   0.751
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1111
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.585
_refine_ls_restrained_S_obs      0.752
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_obs          0.0286
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_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         0.0569
_refine_ls_wR_factor_obs         0.0502
_reflns_number_observed          646
_reflns_number_total             1231
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            B17RT3.CIF
_cod_data_source_block           b17rt3
_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_database_code               1549554