Zinc(II) and Copper(II) Complexes of 4-Styrylpyridine and 1-Adamantanecarboxylic Acid: Syntheses, Crystal Structures, and Photopolymerization
Lee, Dong Hee; An, Jaewook; Oh, Jihye; Park, In-Hyeok; Crystals 13 (2023) 1226–; doi:10.3390/cryst13081226

data_1569807
_publ_section_title
;
 Zinc(II) and Copper(II) Complexes of 4-Styrylpyridine and
 1-Adamantanecarboxylic Acid: Syntheses, Crystal Structures, and
 Photopolymerization
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              1226
_journal_paper_doi               10.3390/cryst13081226
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C124 H148 Cu3 N6 O14'
_chemical_formula_weight         2137.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
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_cell_angle_beta                 111.677(4)
_cell_angle_gamma                92.990(5)
_cell_formula_units_Z            1
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_cell_length_b                   13.8734(12)
_cell_length_c                   16.6325(13)
_cell_measurement_reflns_used    4584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.68
_cell_measurement_theta_min      2.35
_cell_volume                     2733.2(4)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47635
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.677
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             1133
_exptl_crystal_size_max          0.140
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_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.627
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         10697
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_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.7337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6803
_reflns_number_total             10697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            crystals-13-01226-s002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1569807
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              69880
_shelx_hkl_checksum              20957