From ladder, net to framework: Coordination polymers based on Zn(ii)/Cd(ii) ions and mixed bicarboxyl- and bipyridine-containing linear ligands
Wang, Xin; Yao, Wei; Qi, Yan-Fei; Luo, Ming-Fa; Wang, Yong-Hui; Xie, Hong-Wei; Yu, Yang; Ma, Rui-Ying; Li, Yang-Guang; CrystEngComm 13 (2011) 2542–; doi:10.1039/c0ce00878h

data_7205847
_publ_section_title
;
 From ladder, net to framework: Coordination polymers based on
 Zn(ii)/Cd(ii) ions and mixed bicarboxyl- and bipyridine-containing
 linear ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2542
_journal_paper_doi               10.1039/c0ce00878h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C21 H36 N2 O10 Zn'
_chemical_formula_weight         541.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.66(3)
_cell_angle_beta                 89.72(3)
_cell_angle_gamma                68.68(3)
_cell_formula_units_Z            2
_cell_length_a                   10.677(2)
_cell_length_b                   10.741(2)
_cell_length_c                   12.069(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1274.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12533
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.8222
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSORB by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                4626
_reflns_number_total             5734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00878h.txt
_cod_data_source_block           wx090825a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1274.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205847