Copper(I) 2-Isopropylimidazolate: Supramolecular Isomerism, Isomerization, and Luminescent Properties
Su, Yu-Jun; Cui, Yi-Lan; Wang, Yu; Lin, Rui-Biao; Zhang, Wei-Xiong; Zhang, Jie-Peng; Chen, Xiao-Ming; Crystal Growth & Design 15 (2015) 1735–; doi:10.1021/cg501737j

data_4512810
_publ_section_title
;
 Copper(I) 2-Isopropylimidazolate: Supramolecular Isomerism,
 Isomerization, and Luminescent Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1735
_journal_paper_doi               10.1021/cg501737j
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         C6H9CuN2
_chemical_formula_sum            'C6 H9 Cu N2'
_chemical_formula_weight         172.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.00(2)
_cell_angle_beta                 107.00(2)
_cell_angle_gamma                95.16(2)
_cell_formula_units_Z            13
_cell_length_a                   11.556(6)
_cell_length_b                   13.451(5)
_cell_length_c                   16.430(12)
_cell_measurement_temperature    303(2)
_cell_volume                     2430(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  PILATUS
_diffrn_measurement_method       '/w scan'
_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  0.1391
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29545
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_T_max  0.7649
_exptl_absorpt_correction_T_min  0.3971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   REQAB
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9208
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0050P)^2^+9.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                5430
_reflns_number_total             9208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501737j_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4512810--4512812.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512810