#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:50:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180451 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/20/7212070.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_7212070
loop_
_publ_author_name
'Rodríguez-Diéguez, A.'
'Salinas-Castillo, A.'
'Sironi, A.'
'Seco, J. M.'
'Colacio, E.'
_publ_section_title
;
 A chiral diamondoid 3D lanthanum metal--organic framework displaying
 blue-greenish long lifetime photoluminescence emission
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1876
_journal_paper_doi               10.1039/b919243c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C7 H11 La N10 O6'
_chemical_formula_weight         470.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           24
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2b 2c'
_symmetry_space_group_name_H-M   'I 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                   8.8840(7)
_cell_length_b                   13.0930(6)
_cell_length_c                   13.1346(4)
_cell_measurement_reflns_used    8165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.20
_cell_volume                     1527.79(15)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_molecular_graphics    'Bruker SHELXTL)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9504
_diffrn_reflns_theta_full        29.48
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0101P)²+0.7123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0298
_reflns_number_gt                1988
_reflns_number_total             2018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919243c.txt
_cod_data_source_block           anto28
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      I212121
_cod_database_code               7212070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1, -z+1'
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
La1 La 0.5000 0.7500 0.705951(7) 0.01576(4) Uani 1 2 d S
N1A N 0.66423(19) 0.67060(13) 0.56017(13) 0.0283(4) Uani 1 1 d .
N2A N 0.6985(2) 0.57322(13) 0.53569(14) 0.0353(4) Uani 1 1 d .
C5A C 0.7500 0.72641(17) 0.5000 0.0222(5) Uani 1 2 d S
C6A C 0.7500 0.83866(19) 0.5000 0.0215(5) Uani 1 2 d S
N7A N 0.66577(18) 0.88358(13) 0.57070(13) 0.0252(3) Uani 1 1 d .
C8A C 0.6663(2) 0.98640(15) 0.56959(16) 0.0315(4) Uani 1 1 d .
H8A H 0.6086 1.0217 0.6171 0.038 Uiso 1 1 calc R
C9A C 0.7500 1.0405(2) 0.5000 0.0361(7) Uani 1 2 d S
H9A H 0.7500 1.1115 0.5000 0.043 Uiso 1 2 calc SR
N1B N 0.10306(19) 0.91723(13) 0.76503(16) 0.0347(4) Uani 1 1 d .
N2B N -0.03892(18) 0.95072(14) 0.7591(2) 0.0451(5) Uani 1 1 d .
C5B C 0.1870(3) 1.0000 0.7500 0.0241(5) Uani 1 2 d S
C6B C 0.3551(3) 1.0000 0.7500 0.0199(4) Uani 1 2 d S
O1B O 0.42070(14) 0.91671(9) 0.76211(11) 0.0249(3) Uani 1 1 d .
O1 O 0.5000 0.7500 0.90173(13) 0.0479(5) Uani 1 2 d SD
O2 O 0.23315(16) 0.72032(10) 0.76659(14) 0.0355(3) Uani 1 1 d D
O1W O 0.2500 0.8420(3) 1.0000 0.1015(16) Uani 1 2 d SD
H1 H 0.428(2) 0.778(2) 0.9408(18) 0.068(10) Uiso 1 1 d D
H21 H 0.181(3) 0.6623(14) 0.764(3) 0.069(10) Uiso 1 1 d D
H22 H 0.174(3) 0.7756(17) 0.770(3) 0.095(13) Uiso 1 1 d D
H1W H 0.327(5) 0.883(4) 1.018(7) 0.24(4) Uiso 1 1 d 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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 '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
O1B La1 O1B 144.34(7) 2_665 .
O1B La1 O2 76.64(4) 2_665 2_665
O1B La1 O2 92.20(4) . 2_665
O1B La1 O2 92.20(4) 2_665 .
O1B La1 O2 76.64(4) . .
O2 La1 O2 143.31(8) 2_665 .
O1B La1 O1 72.17(3) 2_665 .
O1B La1 O1 72.17(3) . .
O2 La1 O1 71.66(4) 2_665 .
O2 La1 O1 71.66(4) . .
O1B La1 N1A 138.20(5) 2_665 2_665
O1B La1 N1A 72.64(5) . 2_665
O2 La1 N1A 133.64(5) 2_665 2_665
O2 La1 N1A 76.67(6) . 2_665
O1 La1 N1A 136.91(4) . 2_665
O1B La1 N1A 72.64(5) 2_665 .
O1B La1 N1A 138.20(5) . .
O2 La1 N1A 76.67(6) 2_665 .
O2 La1 N1A 133.64(5) . .
O1 La1 N1A 136.91(4) . .
N1A La1 N1A 86.19(8) 2_665 .
O1B La1 N7A 77.84(5) 2_665 2_665
O1B La1 N7A 125.90(4) . 2_665
O2 La1 N7A 139.67(5) 2_665 2_665
O2 La1 N7A 67.91(5) . 2_665
O1 La1 N7A 127.85(4) . 2_665
N1A La1 N7A 60.56(6) 2_665 2_665
N1A La1 N7A 66.14(5) . 2_665
O1B La1 N7A 125.90(4) 2_665 .
O1B La1 N7A 77.84(5) . .
O2 La1 N7A 67.91(5) 2_665 .
O2 La1 N7A 139.67(5) . .
O1 La1 N7A 127.85(4) . .
N1A La1 N7A 66.14(5) 2_665 .
N1A La1 N7A 60.56(6) . .
N7A La1 N7A 104.31(7) 2_665 .
C5A N1A N2A 104.51(15) . .
C5A N1A La1 122.65(12) . .
N2A N1A La1 132.36(11) . .
N2A N2A N1A 109.14(10) 8_645 .
N1A C5A N1A 112.7(2) . 8_645
N1A C5A C6A 123.65(11) . .
N1A C5A C6A 123.65(11) 8_645 .
N7A C6A N7A 127.5(2) . 8_645
N7A C6A C5A 116.25(12) . .
N7A C6A C5A 116.25(12) 8_645 .
C6A N7A C8A 115.64(18) . .
C6A N7A La1 116.59(14) . .
C8A N7A La1 127.76(13) . .
N7A C8A C9A 121.61(19) . .
N7A C8A H8A 119.2 . .
C9A C8A H8A 119.2 . .
C8A C9A C8A 118.0(3) 8_645 .
C8A C9A H9A 121.0 8_645 .
C8A C9A H9A 121.0 . .
C5B N1B N2B 104.66(16) . .
N2B N2B N1B 109.45(11) 3_576 .
N1B C5B N1B 111.8(2) . 3_576
N1B C5B C6B 124.11(12) . .
N1B C5B C6B 124.11(12) 3_576 .
O1B C6B O1B 124.3(2) . 3_576
O1B C6B C5B 117.86(11) . .
O1B C6B C5B 117.86(11) 3_576 .
C6B O1B La1 152.90(10) . .
La1 O1 H1 124.8(18) . .
La1 O2 H21 127(2) . .
La1 O2 H22 116(2) . .
H21 O2 H22 113(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1B 2.4092(12) 2_665
La1 O1B 2.4092(12) .
La1 O2 2.5309(14) 2_665
La1 O2 2.5309(14) .
La1 O1 2.5715(18) .
La1 N1A 2.6222(16) 2_665
La1 N1A 2.6222(16) .
La1 N7A 2.8954(17) 2_665
La1 N7A 2.8954(17) .
N1A C5A 1.3188(19) .
N1A N2A 1.350(2) .
N2A N2A 1.311(4) 8_645
C5A N1A 1.3188(19) 8_645
C5A C6A 1.470(4) .
C6A N7A 1.330(2) .
C6A N7A 1.330(2) 8_645
N7A C8A 1.346(3) .
C8A C9A 1.375(2) .
C8A H8A 0.9300 .
C9A C8A 1.375(2) 8_645
C9A H9A 0.9300 .
N1B C5B 1.330(2) .
N1B N2B 1.338(2) .
N2B N2B 1.312(4) 3_576
C5B N1B 1.330(2) 3_576
C5B C6B 1.493(3) .
C6B O1B 1.2466(16) .
C6B O1B 1.2466(16) 3_576
O1 H1 0.899(10) .
O2 H21 0.889(10) .
O2 H22 0.898(10) .
O1W H1W 0.902(10) .
