Metal organic frameworks from extended, conjugated pentiptycene-based ligands
Crane, Angela K.; White, Nicholas G.; MacLachlan, Mark J.; CrystEngComm 17 (2015) 4912–; doi:10.1039/C5CE00886G

data_7220757
_publ_section_title
;
 Metal organic frameworks from extended, conjugated pentiptycene-based
 ligands
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4912
_journal_paper_doi               10.1039/C5CE00886G
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C26 H15 O2.50 Zn0.50'
_chemical_formula_sum            'C26 H15 O2.5 Zn0.5'
_chemical_formula_weight         400.09
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2015-05-06 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.498(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.128(8)
_cell_length_b                   35.003(16)
_cell_length_c                   11.620(5)
_cell_measurement_reflns_used    5059
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.33
_cell_volume                     6064(5)
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15801
_diffrn_reflns_theta_full        23.789
_diffrn_reflns_theta_max         24.524
_diffrn_reflns_theta_min         1.485
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.10
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3024
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.0002568
_refine_ls_shift/su_mean         0.0000237
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 6.32 7.99 2.06 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2537
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2537
_reflns_limit_h_max              17
_reflns_limit_h_min              -19
_reflns_limit_k_max              40
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2205
_reflns_number_total             5093
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.97
_oxford_diffrn_Wilson_scale      710.42
_oxford_refine_ls_r_factor_ref   0.1135
_oxford_refine_ls_scale          0.07084(4)
_oxford_reflns_number_all        3024
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c5ce00886g2.cif
_cod_data_source_block           PMOF2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220756--7220758.cif.
;
_cod_original_cell_volume        6063(5)
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C26 H15 O2.50 Zn0.50'
_cod_database_code               7220757