Construction of monomers and chains assembled by 3d/4f metals and 4′-(4-carboxyphenyl)-2,2′:6′,2″-terpyridine
Yang, Juan; Hu, Rui-Xiang; Zhang, Man-Bo; Journal of Solid State Chemistry 196 (2012) 398–403; doi:10.1016/j.jssc.2012.07.002

data_1562886
_publ_section_title
;
 Construction of monomers and chains assembled by 3d/4f metals and
 4&#x2032;-(4-carboxyphenyl)-2,2&#x2032;:6&#x2032;,2&#x2033;-terpyridine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              398
_journal_page_last               403
_journal_paper_doi               10.1016/j.jssc.2012.07.002
_journal_volume                  196
_journal_year                    2012
_chemical_formula_sum            'C44 H29 N6 O4.5 Zn'
_chemical_formula_weight         779.10
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.088(7)
_cell_length_b                   10.035(2)
_cell_length_c                   24.697(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4890
_cell_measurement_theta_min      3.0788
_cell_volume                     7164(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27619
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.3740
_exptl_crystal_size_mid          0.2520
_exptl_crystal_size_min          0.1650
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+7.1455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                6813
_reflns_number_total             8183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-398.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        7164(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C44 H29 N6 O4.50 Zn'
_cod_database_code               1562886