A Novel Three-Dimensional Copper(II) 1,2-Ethylenediphosphonate Framework with Channel-like Voids
Köferstein, Roberto; Arnold, Michael; Robl, Christian; Zeitschrift für anorganische und allgemeine Chemie 642 (2016) 1126–; doi:10.1002/zaac.201600248

data_1549550
_publ_section_title
;
 A Novel Three-Dimensional Copper(II) 1,2-Ethylenediphosphonate Framework
 with Channel-like Voids
;
_journal_issue                   19
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              1126
_journal_paper_doi               10.1002/zaac.201600248
_journal_volume                  642
_journal_year                    2016
_chemical_formula_sum            'C H5.2 Cu O4.6 P'
_chemical_formula_weight         185.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 93.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.836(2)
_cell_length_b                   6.6844(8)
_cell_length_c                   4.3630(6)
_cell_measurement_temperature    293(2)
_cell_volume                     431.97(10)
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            727
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    5.329
_exptl_crystal_density_diffrn    2.850
_exptl_crystal_F_000             368
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.0010(17)
_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   1.368
_refine_ls_goodness_of_fit_obs   1.418
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         557
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.366
_refine_ls_restrained_S_obs      1.417
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_obs          0.0465
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1156
_refine_ls_wR_factor_obs         0.1124
_reflns_number_observed          507
_reflns_number_total             570
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ETCUIN.CIF
_cod_data_source_block           etcuin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.0000P] 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^)+(0.0500P)^2^+1.0000P] 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        431.96(10)
_cod_original_formula_sum        'C H5.20 Cu O4.60 P'
_cod_database_code               1549550