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_7225568
_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            'C26 H31 N O15 Zn2'
_chemical_formula_weight         726.32
_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                 111.229(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.206(11)
_cell_length_b                   17.833(15)
_cell_length_c                   15.309(13)
_cell_measurement_reflns_used    5109
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.77
_cell_volume                     3106(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0389
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15085
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.123
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.853
_exptl_transmission_factor_min   0.780
_platon_squeeze_details
;
The disordered solvent may be water molecules based on the 
SQUEEZE-OUT electrons. The SQUEEZED-OUT lectrons(190.8/4 = 48)
should be associated with 5 water molecules of the formula unit
The overall formula:[Zn2(L)(DMA)(H2O)]5H2O
The formula_weight          726.32
The crystal_density_diffrn     1.553
_exptl_crystal_F_000              1488
;
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+2.1635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4240
_reflns_number_total             5422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00731g2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7225565--7225571.cif.'
_cod_database_code               7225568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              71790