Three Novel Cd(II) Metal−Organic Frameworks Constructed from Mixed Ligands of Dipyrido[3,2-d:2‘,3‘-f]quinoxaline and Benzene-dicarboxylate: From a 1-D Ribbon, 2-D Layered Network, to a 3-D Architecture
Wang, Xiu-Li; Bi, Yan-Feng; Lin, Hong-Yan; Liu, Guo-Cheng; Crystal Growth & Design 7 (2007) 1086–; doi:10.1021/cg060712m

data_4504048
_publ_section_title
;
 Three Novel Cd(II) Metal&#x2212;Organic Frameworks Constructed from Mixed
 Ligands of Dipyrido[3,2-d:2&#x2018;,3&#x2018;-f]quinoxaline and
 Benzene-dicarboxylate:&#x00A0; From a 1-D Ribbon, 2-D Layered Network, to
 a 3-D Architecture
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1086
_journal_paper_doi               10.1021/cg060712m
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C264 H164 Cd12 N48 O58'
_chemical_formula_weight         6285.24
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   41.581(3)
_cell_length_b                   12.0465(9)
_cell_length_c                   23.3707(18)
_cell_measurement_reflns_used    6109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8375
_cell_measurement_theta_min      2.2407
_cell_volume                     11697.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28466
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_number         9
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10289
_refine_ls_number_restraints     628
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+3.6989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                7389
_reflns_number_total             10289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060712msi20061014_093830.cif
_cod_data_source_block           Cd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504048