Structural diversity of a series of coordination polymers built from 5-substituted isophthalic acid with or without a methyl-functionalized N-donor ligand
Ma, De-Yun; Qin, Liang; Lei, Jia-Mei; Liang, Yun-Qiu; Lin, Wei-Jie; Yan, Jing-Jing; Ding, Wan-Qiu; Guo, Hai-Fu; Ling, Yun; CrystEngComm 18 (2016) 1363–; doi:10.1039/C5CE02314A

data_7224104
_publ_section_title
;
 Structural diversity of a series of coordination polymers built from
 5-substituted isophthalic acid with or without a methyl-functionalized
 N-donor ligand
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1363
_journal_paper_doi               10.1039/C5CE02314A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'Zn2 (C12 H12 N2) (C8 H3 Br O4)2'
_chemical_formula_sum            'C28 H18 Br2 N2 O8 Zn2'
_chemical_formula_weight         801.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.0217(2)
_cell_length_b                   31.3444(5)
_cell_length_c                   27.9952(4)
_cell_measurement_reflns_used    33127
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      73.6690
_cell_measurement_theta_min      3.1490
_cell_volume                     12303.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 5.3262
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Agilent SuperNova diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53715
_diffrn_reflns_theta_full        73.95
_diffrn_reflns_theta_max         73.95
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.395
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlis PRO'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.565
_refine_diff_density_min         -2.586
_refine_diff_density_rms         0.298
_refine_ls_abs_structure_details '5449 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12287
_refine_ls_number_restraints     599
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+727.7375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3158
_refine_ls_wR_factor_ref         0.3162
_reflns_number_gt                12145
_reflns_number_total             12287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02314a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7224103--7224111.cif.'
_cod_database_code               7224104