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_1569806
_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            'C92 H112 N2 O12 Zn3'
_chemical_formula_weight         1633.94
_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
_cell_angle_alpha                92.7740(10)
_cell_angle_beta                 115.2400(10)
_cell_angle_gamma                92.8270(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2791(3)
_cell_length_b                   12.5594(3)
_cell_length_c                   14.2650(3)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.18
_cell_volume                     1981.60(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.839
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.153
_refine_diff_density_max         1.683
_refine_diff_density_min         -4.997
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     944
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1757P)^2^+10.6811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.2819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6883
_reflns_number_total             7777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            crystals-13-01226-s002.cif
_cod_data_source_block           1
_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_original_cell_volume        1981.59(8)
_cod_database_code               1569806
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              17142
_shelx_hkl_checksum              80015