Positional isomeric and substituent effect on the assemblies of a series of d10 coordination polymers based upon unsymmetric tricarboxylate acids and nitrogen-containing ligands
Liu, Ting; Wang, Suna; Lu, Jing; Dou, Jianmin; Niu, Meiju; Li, Dacheng; Bai, Junfeng; CrystEngComm 15 (2013) 5476–; doi:10.1039/c3ce40583d

data_7215153
_publ_section_title
;
 Positional isomeric and substituent effect on the assemblies of a series
 of d10 coordination polymers based upon unsymmetric tricarboxylate acids
 and nitrogen-containing ligands
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5476
_journal_paper_doi               10.1039/c3ce40583d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C27 H23 N3 O10 Zn'
_chemical_formula_weight         614.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.375(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.507(2)
_cell_length_b                   12.5344(9)
_cell_length_c                   11.6931(14)
_cell_measurement_reflns_used    556
_cell_measurement_temperature    121.50(14)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      3.10
_cell_volume                     2583.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      121.50(14)
_diffrn_detector_area_resol_mean 16.2563
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4592
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.8373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     743
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+1.7079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                1305
_reflns_number_total             2279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40583d.cif
_cod_data_source_block           7
_cod_original_cell_volume        2583.2(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215153