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_7225565
_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            'C11 H11 O7 Zn'
_chemical_formula_weight         320.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                94.500(2)
_cell_angle_beta                 96.361(3)
_cell_angle_gamma                98.937(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7184(11)
_cell_length_b                   9.4772(14)
_cell_length_c                   9.9727(15)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.86
_cell_volume                     620.44(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0249
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3054
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.065
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.852
_exptl_transmission_factor_min   0.786
_refine_diff_density_max         1.400
_refine_diff_density_min         -2.475
_refine_diff_density_rms         0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2110
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0688
_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^)+(0.2650P)^2^+0.0120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.3005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1753
_reflns_number_total             2110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00731g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7225565--7225571.cif.'
_cod_database_code               7225565
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              55161