Auxiliary ligand-controlled supramolecular assembly of three Cd(ii) coordination polymers based on a (E)-3-(quinolin-4-yl) acrylic acid: syntheses, structures and photoluminescent properties
Liu, Gui-lei; Li, Hui; CrystEngComm 15 (2013) 6870–; doi:10.1039/c3ce40864g

data_7210890
_publ_section_title
;
 Auxiliary ligand-controlled supramolecular assembly of three Cd(ii)
 coordination polymers based on a (E)-3-(quinolin-4-yl) acrylic acid:
 syntheses, structures and photoluminescent properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6870
_journal_paper_doi               10.1039/c3ce40864g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C39 H30 Cd N5 O6'
_chemical_formula_weight         777.08
_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                 108.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.048(4)
_cell_length_b                   12.245(2)
_cell_length_c                   29.217(6)
_cell_measurement_temperature    153(2)
_cell_volume                     6788(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21737
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.8444
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.1142
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+403.9642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                4810
_reflns_number_total             5882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40864g.txt
_cod_data_source_block           lgl17
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6788(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210890