Adding the second dimension with cadmium: two-dimensional sheets assembled from cadmium(ii) and 4′-phenyl-4,2′:6′,4′′-terpyridine and locked by π-stacked interactions
Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.; CrystEngComm 11 (2009) 2279–; doi:10.1039/b907918a

data_7201308
_publ_section_title
;
 Adding the second dimension with cadmium: two-dimensional sheets
 assembled from cadmium(ii) and
 4&#x2032;-phenyl-4,2&#x2032;:6&#x2032;,4&#x2032;&#x2032;-terpyridine
 and locked by \p-stacked interactions
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2279
_journal_paper_doi               10.1039/b907918a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C42 H30 Cd N8 O6, C H4 O, C H Cl3'
_chemical_formula_sum            'C44 H35 Cd Cl3 N8 O7'
_chemical_formula_weight         1006.57
_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
_audit_creation_date             09-03-19
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                98.040(2)
_cell_angle_beta                 106.870(2)
_cell_angle_gamma                108.149(2)
_cell_formula_units_Z            6
_cell_length_a                   18.4826(9)
_cell_length_b                   19.7996(10)
_cell_length_c                   19.8862(10)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    123
_cell_measurement_theta_max      33
_cell_measurement_theta_min      3
_cell_volume                     6402.0(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            129398
_diffrn_reflns_theta_full        25.188
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         1.337
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         29985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.002576
_refine_ls_structure_factor_coef F
_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:
0.263 0.253 0.107
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0733
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0415
_reflns_limit_h_max              26
_reflns_limit_h_min              -28
_reflns_limit_k_max              30
_reflns_limit_k_min              -30
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                35722
_reflns_number_total             47649
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.35
_oxford_diffrn_Wilson_scale      426.59
_oxford_refine_ls_r_factor_ref   0.0387
_oxford_refine_ls_scale          0.05340(3)
_oxford_reflns_number_all        47571
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'gq60_2_123k_0m in P-1'
_cod_data_source_file            b907918a.txt
_cod_data_source_block           gq60_2_123k
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C44 H35 Cd1 Cl3 N8 O7'
_cod_database_code               7201308