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_7221022
_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         '[C104 H100 Cd2 N16 O16].3(CHCl3)'
_chemical_formula_sum            'C107 H103 Cd2 Cl9 N16 O16'
_chemical_formula_weight         2412.97
_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             2015-02-10
_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                 91.069(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.945(6)
_cell_length_b                   24.578(5)
_cell_length_c                   17.527(3)
_cell_measurement_reflns_used    7992
_cell_measurement_temperature    123
_cell_measurement_theta_max      66
_cell_measurement_theta_min      30
_cell_volume                     11175(4)
_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 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.047
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76477
_diffrn_reflns_theta_full        67.532
_diffrn_reflns_theta_max         67.534
_diffrn_reflns_theta_min         3.512
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.601
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4472
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_platon_squeeze_details
;
this equates to 443e-/cell thus, 110.7 e-/formula which can be rationalised as
1 CHCl3 molecule per 1 Cd atom.
All the concerning formulae and numbers have been modified to keep account of
this result.
;
_refine_diff_density_max         2.26
_refine_diff_density_min         -1.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         19017
_refine_ls_number_restraints     1323
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1340
_refine_ls_shift/su_max          0.0040600
_refine_ls_shift/su_mean         0.0001152
_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: 
 17.4 26.3 12.0 2.77 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3513
_refine_ls_wR_factor_gt          0.3465
_refine_ls_wR_factor_ref         0.3513
_reflns_limit_h_max              30
_reflns_limit_h_min              -30
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                16811
_reflns_number_total             19048
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1419
_oxford_refine_ls_scale          0.047605(14)
_oxford_reflns_number_all        19027
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'P21 in P2/c'
_cod_data_source_file            c5ce01115a2.cif
_cod_data_source_block           JMK155_4_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_cell_volume        11174.7(17)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7221022