Light gated reversible modulation of Cu2+ binding
Pal, Suman; Hatai, Joydev; Srikanth, K.; Bandyopadhyay, Subhajit; RSC Advances 3 (2013) 3739–; doi:10.1039/c3ra23089a

data_7238919
_publ_section_title
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 Light gated reversible modulation of Cu2+ binding
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              3739
_journal_paper_doi               10.1039/c3ra23089a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C44 H40 N2'
_chemical_formula_sum            'C44 H40 N2'
_chemical_formula_weight         596.78
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.963(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.414(3)
_cell_length_b                   9.8998(12)
_cell_length_c                   22.545(4)
_cell_measurement_reflns_used    2126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.26
_cell_volume                     3970.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25920
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs; BRUKER, 2008'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.0417
_exptl_crystal_size_mid          0.0292
_exptl_crystal_size_min          0.0072
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     647
_refine_ls_restrained_S_all      0.792
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.7002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                2546
_reflns_number_total             6085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra23089a.txt
_cod_data_source_block           sb_spp
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3970.5(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7238919