#------------------------------------------------------------------------------
#$Date: 2023-04-10 19:42:58 +0300 (Mon, 10 Apr 2023) $
#$Revision: 282537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/03/4000301.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_4000301
loop_
_publ_author_name
'Bull, I.'
'Young, V.'
'Teat, S. J.'
'Peng, L.'
'Grey, C. P.'
'Parise, J. B.'
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of four scandium
 phosphate frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3818
_journal_page_last               3825
_journal_paper_doi               10.1021/cm030306f
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'H5 O9 P2 Sc'
_chemical_formula_weight         255.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.685(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3048(11)
_cell_length_b                   8.8230(18)
_cell_length_c                   14.779(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     688.3(2)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2066
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                1643
_reflns_number_total             2068
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4000301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.23980(15) 0.46362(8) 0.35060(5) 0.00502(16) Uani 1 1 d . . .
P1 P 0.7761(2) 0.66159(11) 0.44067(6) 0.0054(2) Uani 1 1 d . . .
O1 O 0.5857(6) 0.5469(3) 0.40207(17) 0.0099(6) Uani 1 1 d . . .
O2 O 0.7581(6) 0.6906(3) 0.54104(16) 0.0073(6) Uani 1 1 d . . .
O3 O 1.0463(5) 0.6227(3) 0.42201(17) 0.0085(6) Uani 1 1 d . . .
O4 O 0.7083(6) 0.8216(3) 0.39442(17) 0.0099(6) Uani 1 1 d . . .
H4A H 0.6837 0.8108 0.3378 0.012 Uiso 1 1 calc R . .
P2 P 0.2839(2) 0.74173(11) 0.19024(7) 0.0057(2) Uani 1 1 d . . .
O5 O 0.2336(6) 0.5928(3) 0.23510(17) 0.0088(6) Uani 1 1 d . . .
O6 O 0.5555(5) 0.7973(3) 0.21704(17) 0.0072(6) Uani 1 1 d . . .
O7 O 0.0921(5) 0.8620(3) 0.20752(17) 0.0074(6) Uani 1 1 d . . .
O8 O 0.2618(6) 0.6992(3) 0.08477(17) 0.0082(6) Uani 1 1 d . . .
H8A H 0.2727 0.7784 0.0538 0.010 Uiso 1 1 calc R . .
O9 O 0.2222(8) 0.0011(4) 0.3882(2) 0.0347(10) Uani 1 1 d D . .
H9A H 0.242(11) 0.0931(14) 0.407(3) 0.042 Uiso 1 1 d D . .
H9B H 0.347(7) -0.055(4) 0.410(3) 0.042 Uiso 1 1 d D . .
H9C H 0.204(11) -0.003(4) 0.3297(3) 0.042 Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.0047(3) 0.0053(3) 0.0048(3) -0.0003(3) -0.0009(3) -0.0003(3)
P1 0.0057(5) 0.0057(4) 0.0046(4) 0.0001(3) -0.0004(4) 0.0002(4)
O1 0.0065(14) 0.0118(13) 0.0106(12) -0.0016(11) -0.0025(11) 0.0002(12)
O2 0.0095(15) 0.0071(12) 0.0051(12) 0.0004(9) -0.0001(11) 0.0008(11)
O3 0.0062(14) 0.0090(13) 0.0105(13) -0.0025(10) 0.0015(11) 0.0025(11)
O4 0.0155(15) 0.0062(13) 0.0074(12) 0.0018(10) -0.0022(12) 0.0018(12)
P2 0.0053(5) 0.0059(4) 0.0055(4) 0.0007(3) -0.0012(4) -0.0001(4)
O5 0.0093(16) 0.0081(12) 0.0087(13) 0.0034(10) -0.0007(12) -0.0016(11)
O6 0.0047(13) 0.0089(13) 0.0076(12) 0.0017(10) -0.0018(11) -0.0016(11)
O7 0.0045(15) 0.0087(13) 0.0091(13) 0.0001(10) 0.0004(11) 0.0016(11)
O8 0.0096(14) 0.0081(12) 0.0065(12) 0.0017(10) -0.0006(11) 0.0016(12)
O9 0.038(3) 0.032(2) 0.0326(19) -0.0035(15) -0.0070(19) 0.010(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012219
