Manipulating connecting nodes through remote alkoxy chain variation in coordination networks with 4′-alkoxy-4,2′:6′,4′′-terpyridine linkers
Klein, Y. Maximilian; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.; CrystEngComm 17 (2015) 6483–; doi:10.1039/C5CE01115A

data_7221023
_publ_section_title
;
 Manipulating connecting nodes through remote alkoxy chain variation in
 coordination networks with
 4&#x2032;-alkoxy-4,2&#x2032;:6&#x2032;,4&#x2032;&#x2032;-terpyridine
 linkers
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6483
_journal_paper_doi               10.1039/C5CE01115A
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        'M. Klein'
_chemical_formula_moiety         '[C108 H108 Cd2 N16 O16.00].(CHCl3)(MeOH)'
_chemical_formula_sum            'C110 H112 Cd2 Cl3 N16 O17'
_chemical_formula_weight         2261.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-04-13
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2015-05-22 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.522(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2624(12)
_cell_length_b                   25.0809(11)
_cell_length_c                   16.7959(8)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    123
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     10631.6(9)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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 0.979
_diffrn_measured_fraction_theta_max 0.973
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44477
_diffrn_reflns_theta_full        66.700
_diffrn_reflns_theta_max         66.967
_diffrn_reflns_theta_min         1.750
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.500
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
286 e-/cell: this equates to 71.5 e-/formula that can be rationalised as
1 CHCl3 and 1 MeOH. All the concerning formulae have been modified to take 
account of this result.
;
_refine_diff_density_max         2.80
_refine_diff_density_min         -1.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         16294
_refine_ls_number_restraints     1386
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1026
_refine_ls_shift/su_max          0.0079771
_refine_ls_shift/su_mean         0.0002380
_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: 
 24.6 38.9 20.3 6.94 1.24 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3071
_refine_ls_wR_factor_gt          0.2838
_refine_ls_wR_factor_ref         0.3071
_reflns_limit_h_max              29
_reflns_limit_h_min              -29
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                11009
_reflns_number_total             18427
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.36
_oxford_diffrn_Wilson_scale      1033.10
_oxford_refine_ls_r_factor_ref   0.1279
_oxford_refine_ls_scale          0.039547(9)
_oxford_reflns_number_all        16294
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'alex2 in P2(1)/c'
_cod_data_source_file            c5ce01115a2.cif
_cod_data_source_block           JMK155_6_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221019--7221023.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7221023