#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/13/7021321.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_7021321
loop_
_publ_author_name
'Yang, Miao'
'Li, Xinjie'
'Yu, Jihong'
'Zhu, Jingran'
'Liu, Xiaoxia'
'Chen, Genfu'
'Yan, Yan'
_publ_section_title
;
 LiCu2[BP2O8(OH)2]: a chiral open-framework copper borophosphate via
 spontaneous asymmetrical crystallization.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6298
_journal_page_last               6301
_journal_paper_doi               10.1039/c3dt50591j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'B Cu2 H2 Li O10 P2'
_chemical_formula_weight         368.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3195(10)
_cell_length_b                   7.9352(15)
_cell_length_c                   17.464(3)
_cell_measurement_reflns_used    1828
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.33
_cell_volume                     737.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5399
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    6.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(11)
_refine_ls_extinction_coef       0.0098(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0216P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                1770
_reflns_number_total             1828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50591j.txt
_cod_data_source_block           LiCu2[BP2O8(OH)2]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_original_formula_sum        ' B Cu2 H2 Li O10 P2'
_cod_database_code               7021321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.94901(7) 0.16076(4) 0.980387(18) 0.01017(9) Uani 1 1 d .
Cu2 Cu 0.96428(6) 0.82686(4) 0.843381(18) 0.00882(9) Uani 1 1 d .
P2 P 0.93942(13) 0.49164(7) 1.09308(4) 0.00584(14) Uani 1 1 d .
P1 P 0.74605(12) 0.46396(8) 0.88132(4) 0.00662(14) Uani 1 1 d .
B1 B 0.7181(5) 0.5885(4) 0.73572(17) 0.0071(5) Uani 1 1 d .
Li1 Li 0.7423(9) -0.1352(6) 1.0471(3) 0.0154(10) Uani 1 1 d .
O4 O 0.8720(3) 0.2932(2) 0.89209(11) 0.0093(4) Uani 1 1 d .
O3 O 0.9329(3) 0.6080(2) 0.89349(11) 0.0105(4) Uani 1 1 d .
O2 O 1.0292(3) 1.0420(2) 0.79291(10) 0.0094(4) Uani 1 1 d .
H2 H 0.9676 1.1168 0.8140 0.014 Uiso 1 1 d R
O1 O 1.0161(3) 0.0164(2) 1.06674(11) 0.0112(4) Uani 1 1 d .
O5 O 0.6984(3) -0.0348(2) 0.93987(11) 0.0097(4) Uani 1 1 d .
O6 O 0.8166(3) 0.3483(2) 1.04792(11) 0.0094(4) Uani 1 1 d .
O8 O 0.7253(3) 0.7594(2) 0.76470(11) 0.0100(4) Uani 1 1 d D
H8 H 0.6249 0.8355 0.7398 0.015 Uiso 1 1 d RD
O9 O 0.9789(3) 0.4310(2) 1.17737(10) 0.0080(4) Uani 1 1 d .
O10 O 0.6488(3) 0.4676(2) 0.79633(11) 0.0101(4) Uani 1 1 d .
O7A O 0.7666(3) 0.6466(2) 1.09244(11) 0.0106(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
B B 0.0013 0.0007 '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
O4 Cu1 O1 176.66(8) . .
O4 Cu1 O6 91.69(8) . 4_557
O1 Cu1 O6 89.49(8) . 4_557
O4 Cu1 O6 89.50(8) . .
O1 Cu1 O6 92.60(8) . .
O6 Cu1 O6 120.38(7) 4_557 .
O4 Cu1 O5 89.92(8) . .
O1 Cu1 O5 86.78(7) . .
O6 Cu1 O5 119.42(8) 4_557 .
O6 Cu1 O5 120.19(7) . .
O4 Cu1 Li1 134.63(12) . .
O1 Cu1 Li1 42.25(12) . .
O6 Cu1 Li1 116.46(11) 4_557 .
O6 Cu1 Li1 103.52(12) . .
O5 Cu1 Li1 45.87(12) . .
O8 Cu2 O3 90.91(8) . .
O8 Cu2 O2 92.13(8) . .
O3 Cu2 O2 174.70(8) . .
O8 Cu2 O7A 164.42(8) . 4_567
O3 Cu2 O7A 84.84(8) . 4_567
O2 Cu2 O7A 91.08(8) . 4_567
O8 Cu2 Li1 131.63(12) . 4_557
O3 Cu2 Li1 43.15(11) . 4_557
O2 Cu2 Li1 132.56(12) . 4_557
O7A Cu2 Li1 41.75(11) 4_567 4_557
O6 P2 O5 110.87(11) . 4_557
O6 P2 O7A 109.62(11) . .
O5 P2 O7A 110.91(10) 4_557 .
O6 P2 O9 108.31(10) . .
O5 P2 O9 107.56(11) 4_557 .
O7A P2 O9 109.50(10) . .
O4 P1 O3 111.19(10) . .
O4 P1 O1 111.65(10) . 4_457
O3 P1 O1 111.16(11) . 4_457
O4 P1 O10 106.12(11) . .
O3 P1 O10 109.35(10) . .
O1 P1 O10 107.14(11) 4_457 .
O8 B1 O9 111.1(2) . 2_664
O8 B1 O10 111.4(2) . .
O9 B1 O10 104.5(2) 2_664 .
O8 B1 O2 109.1(2) . 3_746
O9 B1 O2 112.8(2) 2_664 3_746
O10 B1 O2 107.9(2) . 3_746
O7A Li1 O1 116.3(3) 1_545 .
O7A Li1 O3 86.4(2) 1_545 4_457
O1 Li1 O3 118.3(3) . 4_457
O7A Li1 O5 137.7(3) 1_545 .
O1 Li1 O5 90.3(2) . .
O3 Li1 O5 110.2(2) 4_457 .
O7A Li1 Cu1 153.3(2) 1_545 .
O1 Li1 Cu1 42.44(11) . .
O3 Li1 Cu1 116.8(2) 4_457 .
O5 Li1 Cu1 49.31(12) . .
O7A Li1 Cu2 43.47(11) 1_545 4_457
O1 Li1 Cu2 127.4(2) . 4_457
O3 Li1 Cu2 43.00(11) 4_457 4_457
O5 Li1 Cu2 139.5(2) . 4_457
Cu1 Li1 Cu2 156.2(2) . 4_457
P1 O4 Cu1 133.10(12) . .
P1 O3 Cu2 131.16(11) . .
P1 O3 Li1 134.64(18) . 4_557
Cu2 O3 Li1 93.85(17) . 4_557
B1 O2 Cu2 122.06(16) 3_756 .
P1 O1 Li1 140.86(19) 4_557 .
P1 O1 Cu1 123.45(11) 4_557 .
Li1 O1 Cu1 95.31(17) . .
P2 O5 Li1 122.21(18) 4_457 .
P2 O5 Cu1 121.11(11) 4_457 .
Li1 O5 Cu1 84.82(15) . .
P2 O6 Cu1 124.49(11) . 4_457
P2 O6 Cu1 134.25(11) . .
Cu1 O6 Cu1 99.67(8) 4_457 .
B1 O8 Cu2 121.43(16) . .
B1 O9 P2 126.13(16) 2_665 .
B1 O10 P1 127.39(17) . .
P2 O7A Li1 140.39(19) . 1_565
P2 O7A Cu2 124.75(11) . 4_467
Li1 O7A Cu2 94.78(17) 1_565 4_467
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.9107(19) .
Cu1 O1 1.9271(18) .
Cu1 O6 2.0184(17) 4_557
Cu1 O6 2.0253(19) .
Cu1 O5 2.1646(18) .
Cu1 Li1 2.843(5) .
Cu2 O8 1.9469(19) .
Cu2 O3 1.9521(18) .
Cu2 O2 1.9524(18) .
Cu2 O7A 1.9716(18) 4_567
Cu2 Li1 2.856(5) 4_557
P2 O6 1.5303(19) .
P2 O5 1.5315(18) 4_557
P2 O7A 1.5351(19) .
P2 O9 1.5628(19) .
P1 O4 1.5231(18) .
P1 O3 1.5292(19) .
P1 O1 1.5308(19) 4_457
P1 O10 1.572(2) .
B1 O8 1.448(3) .
B1 O9 1.470(3) 2_664
B1 O10 1.475(3) .
B1 O2 1.481(3) 3_746
Li1 O7A 1.908(5) 1_545
Li1 O1 1.920(5) .
Li1 O3 1.957(5) 4_457
Li1 O5 2.049(5) .
Li1 Cu2 2.856(5) 4_457
O3 Li1 1.957(5) 4_557
O2 B1 1.481(3) 3_756
O1 P1 1.5308(19) 4_557
O5 P2 1.5315(18) 4_457
O6 Cu1 2.0184(17) 4_457
O9 B1 1.470(3) 2_665
O7A Li1 1.908(5) 1_565
O7A Cu2 1.9716(18) 4_467
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O4 0.77 2.02 2.770(3) 164.3 1_565
O8 H8 O10 0.92 1.90 2.797(3) 165.3 3_656
O8 H8 O9 0.92 2.47 2.962(3) 113.5 4_467
