A 3-dimensional {42·84}lvtnet built from a ditopic bis(3,2′:6′,3″-terpyridine) tecton bearing long alkyl tails
Maximilian Klein, Y.; Constable, Edwin C.; Housecroft, Catherine E.; Prescimone, Alessandro; CrystEngComm 17 (2015) 2070–; doi:10.1039/C4CE02347A

data_7219086
_publ_section_title
;
 A 3-dimensional {42&#x00B7;84}lvtnet built from a ditopic
 bis(3,2&#x2032;:6&#x2032;,3&#x2033;-terpyridine) tecton bearing long
 alkyl tails
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2070
_journal_paper_doi               10.1039/C4CE02347A
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_compound_source        M.Klein
_chemical_formula_moiety         'C58 H60 Cl12 Co1 N8 O2 S2'
_chemical_formula_sum            'C58 H60 Cl12 Co N8 O2 S2'
_chemical_formula_weight         1449.66
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-10-31
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8916(15)
_cell_length_b                   19.6745(17)
_cell_length_c                   19.088(2)
_cell_measurement_reflns_used    3167
_cell_measurement_temperature    123
_cell_measurement_theta_max      66
_cell_measurement_theta_min      3
_cell_volume                     6719.1(11)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64379
_diffrn_reflns_theta_full        67.180
_diffrn_reflns_theta_max         67.186
_diffrn_reflns_theta_min         3.226
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.350
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.50
_refine_ls_abs_structure_details 'Flack (1983), 5785 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.480(10)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11763
_refine_ls_number_restraints     678
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.1343
_refine_ls_shift/su_max          0.0035780
_refine_ls_shift/su_mean         0.0001144
_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: 
 12.0 16.3 4.72 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3268
_refine_ls_wR_factor_gt          0.3170
_refine_ls_wR_factor_ref         0.3268
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                9249
_reflns_number_total             11789
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.56
_oxford_diffrn_Wilson_scale      213.14
_oxford_refine_ls_r_factor_ref   0.1464
_oxford_refine_ls_scale          0.06409(3)
_oxford_reflns_number_all        11763
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'final in Pna2(1)'
_cod_data_source_file            c4ce02347a2.cif
_cod_data_source_block           JMK96_1b_123K
_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219086.cif.
;
_cod_original_cell_volume        6719.1(8)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C58 H60 Cl12 Co1 N8 O2 S2'
_cod_database_code               7219086