New coordination polymers with extended arm cyclotriguaiacyclene ligands: 1D chains, and interpenetrating or polycatenating 2D (4(2).6(2))(4.6(2))(2) networks.
Little, Marc A.; Ronson, Tanya K.; Hardie, Michaele J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12217–12227; doi:10.1039/c1dt10662g

data_7017171
_publ_section_title
;
 New coordination polymers with extended arm cyclotriguaiacyclene ligands:
 1D chains, and interpenetrating or polycatenating 2D
 (4(2).6(2))(4.6(2))(2) networks.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12217
_journal_page_last               12227
_journal_paper_doi               10.1039/c1dt10662g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C318 H310 F12 N26 O60 Zn2'
_chemical_formula_weight         5814.85
_chemical_name_common
;
aquotriflouroaceto((+-)-2,7,12-trimethoxy-3,8,13-tris(4-(4-
pyridyl)benzoyl)-10,15-dihydro-5H-tribenzo(a,d,g) cyclononane)zinc(ii)
trifluoroacetate N-methylpyrrolidone clathrate
;
_chemical_name_systematic
;
aquotriflouroaceto[(+-)-2,7,12-trimethoxy-3,8,13-tris[4-
(4-pyridyl)benzoyl]-10,15-dihydro-5H-tribenzo[a,d,g]
cyclononane]zinc(II) trifluoroacetate
N-methylpyrrolidone clathrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.258(6)
_cell_angle_beta                 80.218(6)
_cell_angle_gamma                67.429(6)
_cell_formula_units_Z            2
_cell_length_a                   24.869(3)
_cell_length_b                   25.357(3)
_cell_length_c                   31.526(4)
_cell_measurement_temperature    150(2)
_cell_volume                     17972(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER X8 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.1488
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            188848
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.21
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.9297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6096
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
TGA indicates ~14 molecules of solvate N-methylpyrrolidone (NMP)
is present per formula unit however only four (disordered across
7 positions were found crystallographically.
An additional 10 NMP (= 20 per unit cell) were removed by
the squeeze routine and is consistent with the calculated
void electron count. These have been included in the formula
;
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           bloc
_refine_ls_number_parameters     2818
_refine_ls_number_reflns         63125
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1825P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2958
_refine_ls_wR_factor_ref         0.3330
_reflns_number_gt                21712
_reflns_number_total             63125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10662g.txt
_cod_data_source_block           complex2_new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017171