pH Influence on the Structural Variations of 4,4′-Oxydiphthalate Coordination Polymers
Yang, Jin-Xia; Zhang, Xin; Cheng, Jian-Kai; Zhang, Jian; Yao, Yuan-Gen; Crystal Growth & Design 12 (2012) 333–; doi:10.1021/cg201143f

data_4502911
_publ_section_title
;
 pH Influence on the Structural Variations of 4,4&#x2032;-Oxydiphthalate
 Coordination Polymers
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              333
_journal_paper_doi               10.1021/cg201143f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         '2(C68 H52 N6 O20 Zn4), C12 H12 N2, 7(O)'
_chemical_formula_sum            'C148 H116 N14 O47 Zn8'
_chemical_formula_weight         3365.67
_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                112.895(3)
_cell_angle_beta                 96.840(2)
_cell_angle_gamma                101.840(2)
_cell_formula_units_Z            1
_cell_length_a                   13.8606(4)
_cell_length_b                   16.9142(5)
_cell_length_c                   18.1588(5)
_cell_measurement_reflns_used    13324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7447
_cell_measurement_theta_min      2.4574
_cell_volume                     3743.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27355
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1718.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         13158
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                9099
_reflns_number_total             13158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201143f_si_002.cif
_cod_data_source_block           Compound-2
_cod_original_cell_volume        3743.76(19)
_cod_database_code               4502911