#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180037 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/31/7033101.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_7033101
loop_
_publ_author_name
'Dong, Bao-Xia'
'Chen, Lu'
'Zhang, Shi-Yang'
'Ge, Jun'
'Song, Liang'
'Tian, Hui'
'Teng, Yun-Lei'
'Liu, Wen-Long'
_publ_section_title
;
 The first tritopic bridging ligand 1,3,5-tris(4-carboxyphenyl)-benzene
 (H3BTB) functionalized porous polyoxometalate-based metal-organic
 framework (POMOF): from design, synthesis to electrocatalytic properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1435
_journal_page_last               1440
_journal_paper_doi               10.1039/c4dt02486a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         C150H252Mo24N6O92P2Zn8
_chemical_formula_sum            'C150 H252 Mo24 N6 O92 P2 Zn8'
_chemical_formula_weight         6499.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                86.976(4)
_cell_angle_beta                 84.139(4)
_cell_angle_gamma                88.302(4)
_cell_formula_units_Z            2
_cell_length_a                   15.745(2)
_cell_length_b                   26.506(4)
_cell_length_c                   27.765(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.476
_cell_volume                     11507(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker Apex CCD)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.007
_diffrn_measured_fraction_theta_max 1.034
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 1.007
_diffrn_reflns_Laue_measured_fraction_max 1.034
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            218677
_diffrn_reflns_point_group_measured_fraction_full 1.007
_diffrn_reflns_point_group_measured_fraction_max 1.034
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.476
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6416
_platon_squeeze_details
;The unit cell contains 35 water molecules which have 
been treated as a diffuse contribution to the overall
scattering without specific atom positions by
SQUEEZE/PLATON.
;
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2400
_refine_ls_number_reflns         39866
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0812P)²+327.0999P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27461
_reflns_number_total             39866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02486a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
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 

 Adding full bibliography for 7033101.cif.
;
_cod_database_code               7033101
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
