Mechanochemical conversion of a metal oxide into coordination polymers and porous frameworks using liquid-assisted grinding (LAG)
Friščić, Tomislav; Fábián, László; CrystEngComm 11 (2009) 743–; doi:10.1039/b822934c

data_7200850
_publ_section_title
;
 Mechanochemical conversion of a metal oxide into coordination polymers
 and porous frameworks using liquid-assisted grinding (LAG)
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              743
_journal_paper_doi               10.1039/b822934c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C10 H7 N O4 Zn'
_chemical_formula_weight         270.55
_chemical_name_common
'zinc(trans-1,2-bis(4-pyridyl)ethylene) fumarate'
_chemical_name_systematic
;
zinc(trans-1,2-bis(4-pyridyl)ethylene) fumarate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2008-10-02T14:55
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-10-02T14:55 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.979(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.4332(9)
_cell_length_b                   10.7749(9)
_cell_length_c                   13.7840(12)
_cell_measurement_temperature    298
_cell_volume                     2357.7(3)
_computing_structure_refinement  GSAS
_computing_structure_solution    'coordinates from isostructural Cu-framework'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Philips Xpert Pro'
_diffrn_radiation_polarisn_ratio 0.48
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_correction_T_max  0.80314
_exptl_absorpt_correction_T_min  0.14674
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 3
Surface roughness abs. correction (Suortti)
Terms = 0.090671 0.34147
Correction is refined.
;
_exptl_crystal_density_diffrn    1.5244(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_pd_block_id
2008-10-02T14:55|RIET2|L_Fabian|Philips_Xpert_Pro
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.00837
_pd_meas_2theta_range_max        59.98607
_pd_meas_2theta_range_min        4.00419
_pd_meas_number_of_points        6687
_pd_phase_name                   Zn-fumarate-bpe
_pd_prep_cool_rate               0
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.00837
_pd_proc_2theta_range_max        59.98607
_pd_proc_2theta_range_min        4.00419
_pd_proc_info_datetime           2008-10-02T14:55:06
_pd_proc_info_excluded_regions
;
Data below 2theta = 8.0 deg. was excluded because of the strongly curved
background in this region. No peaks were apparent in the excluded region.
;
_pd_proc_ls_background_function
; GSAS Background function number 1 with 4 terms.
Shifted Chebyshev function of 1st kind
1: 2513.28 2: -2015.62 3: 852.121 4: -199.417
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 3 with 19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Peak tails are ignored where the intensity is below 0.0010 times the peak
;
_pd_proc_ls_prof_R_factor        0.0539
_pd_proc_ls_prof_wR_expected     0.0166
_pd_proc_ls_prof_wR_factor       0.0676
_pd_proc_number_of_points        6687
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.14
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     81
_refine_ls_number_restraints     71
_refine_ls_R_Fsqd_factor         0.05911
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.549
_reflns_d_resolution_low         8.915
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -10
_reflns_number_total             335
_cod_data_source_file            b822934c.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (47
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2357.7(4)
_cod_database_code               7200850