The coordination chemistry of two symmetric fluorene-based organic ligands with cuprous chloride
Liu, Yan-Fei; Zhao, Chao-Wei; Ma, Jian-Ping; Liu, Qi-Kui; Dong, Yu-Bin; Acta Crystallographica Section C 69 (2013) 1488–1493; doi:10.1107/S0108270113030163

data_2019315
_publ_section_title
;
 The coordination chemistry of two symmetric fluorene-based organic
 ligands with cuprous chloride
;
_journal_coeditor_code           SF3208
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1488
_journal_page_last               1493
_journal_paper_doi               10.1107/S0108270113030163
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H18 N4'
_chemical_formula_moiety         'C21 H18 N4'
_chemical_formula_sum            'C21 H18 N4'
_chemical_formula_weight         326.39
_chemical_name_systematic
;
2,7-Bis(1<i>H</i>-imidazol-1-yl)-9,9-dimethyl-9<i>H</i>-fluorene
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.037(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.616(3)
_cell_length_b                   15.683(6)
_cell_length_c                   8.545(4)
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.373
_cell_measurement_theta_min      3.489
_cell_volume                     843.0(6)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4430
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                1427
_reflns_number_total             1631
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sf3208.cif
_cod_data_source_block           I
_cod_original_cell_volume        843.1(6)
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2019315