Crystal structures from 1D to 3D: triggered by the different coordination morphologies of ligands in different reaction systems
Wu, Yunlong; Yang, Guo-Ping; Liu, Jiao; Yan, Yangtian; Luan, Xinjun; Zhang, Wen-Yan; Wang, Yao-Yu; CrystEngComm 18 (2016) 5901–; doi:10.1039/C6CE00731G

data_7225566
_publ_section_title
;
 Crystal structures from 1D to 3D: triggered by the different coordination
 morphologies of ligands in different reaction systems
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5901
_journal_paper_doi               10.1039/C6CE00731G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C14 H12 N O5 Zn'
_chemical_formula_weight         339.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-16 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.798(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.648(2)
_cell_length_b                   16.648(5)
_cell_length_c                   11.768(3)
_cell_measurement_reflns_used    1550
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2.28
_cell_measurement_theta_min      24.47
_cell_volume                     1349.0(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6587
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.278
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0416
_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^)+(0.1300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1847
_reflns_number_total             2336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00731g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7225565--7225571.cif.'
_cod_database_code               7225566
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.666
_shelx_res_checksum              64257