#------------------------------------------------------------------------------
#$Date: 2018-06-13 21:53:37 +0300 (Wed, 13 Jun 2018) $
#$Revision: 208343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/95/1549552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1549552
loop_
_publ_author_name
'Köferstein, Roberto'
'Arnold, Michael'
'Robl, Christian'
_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 für 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu -0.07020(6) -0.48069(4) -0.36892(3) 0.01149(10) Uani 1 d . .
Cu2 Cu 0.0000 0.0000 0.0000 0.01571(12) Uani 1 d S .
P P 0.41110(13) -0.56900(9) -0.33062(6) 0.00989(14) Uani 1 d . .
C1 C -0.4150(6) -0.8371(4) -0.3731(3) 0.0145(5) Uani 1 d . .
C2 C -0.6230(5) -0.7767(3) -0.4295(3) 0.0134(5) Uani 1 d . .
H1 H -0.7781(5) -0.8713(3) -0.4355(3) 0.028(7) Uiso 1 calc R .
H2 H -0.6279(5) -0.7576(3) -0.5173(3) 0.028(7) Uiso 1 calc R .
O1 O -0.1966(4) -0.7351(3) -0.3633(2) 0.0226(5) Uani 1 d . .
O2 O -0.4549(4) -0.9864(3) -0.3361(2) 0.0197(5) Uani 1 d . .
O3 O -0.3262(4) -0.4337(2) -0.3111(2) 0.0151(4) Uani 1 d . .
O4 O 0.2183(4) -0.5032(3) -0.4096(2) 0.0135(4) Uani 1 d . .
O5 O 0.3756(4) -0.6075(3) -0.2009(2) 0.0173(4) Uani 1 d . .
OW1 O 0.1178(5) -0.2205(3) -0.3229(3) 0.0293(6) Uani 1 d . .
OW2 O 0.3529(5) 0.0492(3) 0.0799(2) 0.0244(5) Uani 1 d . .
OW3 O 0.0427(5) 0.0551(3) -0.2055(2) 0.0213(5) Uani 1 d . .
OW4 O 0.0615(4) 0.2575(3) 0.0545(2) 0.0212(5) Uani 1 d . .
OW5 O 0.3375(5) -0.3500(3) -0.0290(2) 0.0229(5) Uani 1 d . .
H11 H 0.2481(82) -0.1719(54) -0.3506(39) 0.040(4) Uiso 1 d . .
H12 H 0.0902(85) -0.1524(58) -0.2877(40) 0.040(4) Uiso 1 d . .
H21 H 0.4256(86) 0.1260(56) 0.0647(42) 0.040(4) Uiso 1 d . .
H22 H 0.3953(88) 0.0357(57) 0.1418(42) 0.040(4) Uiso 1 d . .
H31 H 0.1243(86) 0.1430(56) -0.2011(41) 0.040(4) Uiso 1 d . .
H32 H -0.1044(83) 0.0597(53) -0.2474(38) 0.040(4) Uiso 1 d . .
H41 H -0.0854(85) 0.2843(54) 0.0395(38) 0.040(4) Uiso 1 d . .
H42 H 0.1522(86) 0.2926(57) 0.1197(40) 0.040(4) Uiso 1 d . .
H51 H 0.4264(81) -0.3655(52) 0.0509(40) 0.040(4) Uiso 1 d . .
H52 H 0.3208(91) -0.4124(57) -0.0715(42) 0.040(4) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 OW1 163.07(11) . .
O1 Cu1 O3 93.68(9) . .
OW1 Cu1 O3 87.65(10) . .
O1 Cu1 O4 90.63(9) . .
OW1 Cu1 O4 86.60(9) . .
O3 Cu1 O4 172.92(8) . .
O1 Cu1 O4 99.79(8) . 2_544
OW1 Cu1 O4 96.49(10) . 2_544
O3 Cu1 O4 101.23(8) . 2_544
O4 Cu1 O4 83.53(8) . 2_544
OW2 Cu2 OW2 180.0 . 2
OW2 Cu2 OW4 89.54(10) . 2
OW2 Cu2 OW4 90.46(10) 2 2
OW2 Cu2 OW4 90.46(10) . .
OW2 Cu2 OW4 89.54(10) 2 .
OW4 Cu2 OW4 180.0 2 .
OW2 Cu2 OW3 93.39(9) . .
OW2 Cu2 OW3 86.61(9) 2 .
OW4 Cu2 OW3 90.16(9) 2 .
OW4 Cu2 OW3 89.84(9) . .
OW2 Cu2 OW3 86.61(9) . 2
OW2 Cu2 OW3 93.39(9) 2 2
OW4 Cu2 OW3 89.84(9) 2 2
OW4 Cu2 OW3 90.16(9) . 2
OW3 Cu2 OW3 180.0 . 2
O5 P O4 112.40(12) . .
O5 P O3 111.46(11) . 1_655
O4 P O3 110.68(11) . 1_655
O5 P C2 109.12(12) . 1_655
O4 P C2 106.82(12) . 1_655
O3 P C2 106.05(12) 1_655 1_655
O2 C1 O1 120.1(3) . .
O2 C1 C2 120.9(3) . .
O1 C1 C2 119.0(2) . .
C1 C2 P 111.8(2) . 1_455
C1 O1 Cu1 128.6(2) . .
P O3 Cu1 127.26(11) 1_455 .
P O4 Cu1 128.54(11) . .
P O4 Cu1 130.43(11) . 2_544
Cu1 O4 Cu1 96.47(8) . 2_544
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.929(2) .
Cu1 OW1 1.946(2) .
Cu1 O3 1.960(2) .
Cu1 O4 1.981(2) .
Cu1 O4 2.299(2) 2_544
Cu2 OW2 1.968(3) .
Cu2 OW2 1.968(3) 2
Cu2 OW4 1.970(2) 2
Cu2 OW4 1.970(2) .
Cu2 OW3 2.372(2) .
Cu2 OW3 2.372(2) 2
P O5 1.521(2) .
P O4 1.529(2) .
P O3 1.540(2) 1_655
P C2 1.814(3) 1_655
C1 O2 1.260(3) .
C1 O1 1.270(4) .
C1 C2 1.502(4) .
C2 P 1.814(3) 1_455
O3 P 1.540(2) 1_455
O4 Cu1 2.299(2) 2_544
