Interfacial effects of crystal surface through free quinolinyl groups on crystal organization and catalysis
Kim, Byung Joo; Lee, Haeri; Noh, Tae Hwan; Jung, Ok-Sang; CrystEngComm 17 (2015) 4281–; doi:10.1039/C5CE00527B

data_7220334
_publ_section_title
;
 Interfacial effects of crystal surface through free quinolinyl groups on
 crystal organization and catalysis
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4281
_journal_paper_doi               10.1039/C5CE00527B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C36 H21 Br2 Hg N3 O6'
_chemical_formula_weight         951.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-09 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8929(9)
_cell_length_b                   14.6597(4)
_cell_length_c                   15.0879(4)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.70
_cell_volume                     5948.3(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       '\f and \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  0.0981
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47826
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    7.919
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.2523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.578
_refine_diff_density_min         -7.158
_refine_diff_density_rms         0.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.931
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.1384
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4497
_refine_ls_wR_factor_ref         0.4686
_reflns_number_gt                2280
_reflns_number_total             3158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00527b2.cif
_cod_data_source_block           1047018
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220331--7220334.cif.
;
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7220334