3-Fold and 6-Fold interpenetrating diamond nets based on the designed N,N'-dioxide 3,3'-benzo(c)cinnoline dicarboxylic acid with highly sensitive luminscence sensing for NACs and Fe3+ ion
Zhang, Xiu-Tang; Chen, Hong-Tai; Li, Bin; Liu, Guang-Zeng; Liu, Xin-Zheng; Journal of Solid State Chemistry 267 (2018) 28–34; doi:10.1016/j.jssc.2018.08.005

data_1560774
_publ_section_title
;
 3-Fold and 6-Fold interpenetrating diamond nets based on the designed
 N,N'-dioxide 3,3'-benzo(c)cinnoline dicarboxylic acid with highly
 sensitive luminscence sensing for NACs and Fe3+ ion
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              28
_journal_page_last               34
_journal_paper_doi               10.1016/j.jssc.2018.08.005
_journal_volume                  267
_journal_year                    2018
_chemical_formula_sum            'C52 H44 N12 O16 Zn2'
_chemical_formula_weight         1223.73
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.881(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4259(3)
_cell_length_b                   23.2131(12)
_cell_length_c                   17.4546(10)
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      3.18
_cell_volume                     2594.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1223
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.8884
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+1.9918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                2934
_reflns_number_total             4572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-267-28.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560774