Emission behaviour of a series of bimetallic Cd(ii)-Au(i) coordination polymers.
Yamagishi, Akihiko; Kawasaki, Takeshi; Hiruma, Kei; Sato, Hisako; Kitazawa, Takafumi; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7823–7828; doi:10.1039/c6dt00537c

data_7038870
_publ_section_title
;
 Emission behaviour of a series of bimetallic Cd(ii)-Au(i) coordination
 polymers.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7823
_journal_page_last               7828
_journal_paper_doi               10.1039/c6dt00537c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C36 H36 Au4 Cd2 N12'
_chemical_formula_weight         1649.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.679(2)
_cell_length_b                   10.8471(6)
_cell_length_c                   21.4546(13)
_cell_measurement_reflns_used    8118
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.19
_cell_volume                     8661.0(8)
_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      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28300
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    14.505
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_refine_diff_density_max         8.721
_refine_diff_density_min         -4.458
_refine_diff_density_rms         0.450
_refine_ls_extinction_coef       0.000096(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         10716
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+74.7498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9819
_reflns_number_total             10716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00537c2.cif
_cod_data_source_block           4-ethylpyridine_at90K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038867--7038873.cif.
;
_cod_original_cell_volume        8661.0(9)
_cod_database_code               7038870
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.073
_shelx_estimated_absorpt_t_max   0.298
_shelx_res_checksum              64484