Donor disposition and aliphatic conformation effects on structure in luminescent zinc dicarboxylate coordination polymers with isomeric dipyridylamide coligands
Uebler, Jacob W.; Wilson, Julie A.; LaDuca, Robert L.; CrystEngComm 15 (2013) 1586–; doi:10.1039/c2ce26929e

data_7209194
_publ_section_title
;
 Donor disposition and aliphatic conformation effects on structure in
 luminescent zinc dicarboxylate coordination polymers with isomeric
 dipyridylamide coligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1586
_journal_paper_doi               10.1039/c2ce26929e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C15 H14 N3 O6.5 Zn'
_chemical_formula_weight         405.66
_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
_audit_update_record
;
2012-08-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.028(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.365(3)
_cell_length_b                   10.5691(18)
_cell_length_c                   17.065(3)
_cell_measurement_reflns_used    583
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.41
_cell_volume                     3183.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12686
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.8180
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0511P)^2^+0.4618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                2518
_reflns_number_total             2915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26929e.txt
_cod_data_source_block           c2c
_cod_original_cell_volume        3183.5(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C15 H14 N3 O6.50 Zn'
_cod_database_code               7209194