Coordination Polymers Assembled From 3,3′,5,5′-Azobenzenetetracarboxylic Acid and Different Bis(imidazole) Ligands with Varying Flexibility
Arıcı, Mürsel; Yeşilel, Okan Zafer; Taş, Murat; Crystal Growth & Design 15 (2015) 3024–; doi:10.1021/acs.cgd.5b00432

data_4512972
_publ_section_title
;
 Coordination Polymers Assembled From
 3,3&#x2032;,5,5&#x2032;-Azobenzenetetracarboxylic Acid and Different
 Bis(imidazole) Ligands with Varying Flexibility
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3024
_journal_paper_doi               10.1021/acs.cgd.5b00432
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C14 H14 Cd N3 O6, H2 O'
_chemical_formula_sum            'C14 H16 Cd N3 O7'
_chemical_formula_weight         450.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                78.93
_cell_angle_beta                 75.6950(10)
_cell_angle_gamma                76.4000(10)
_cell_formula_units_Z            2
_cell_length_a                   8.53400(10)
_cell_length_b                   9.65730(10)
_cell_length_c                   10.26020(10)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.38
_cell_measurement_theta_min      2.19
_cell_volume                     788.315(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0144
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15299
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.069
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+1.2935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3097
_reflns_number_total             3195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00432_si_002.cif
_cod_data_source_block           ma1637
_cod_depositor_comments
'Adding full bibliography for 4512970--4512974.cif.'
_cod_original_cell_volume        788.307(15)
_cod_database_code               4512972
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.870
_shelx_res_checksum              65556
_shelx_hkl_checksum              2663