Exploring Intertrimer Cu...Cu Interactions and Further Phosphorescent Properties of Aryl Trimer Copper(I) Pyrazolates via Substituent Changing and External Pressure
Fangbin Gong; Qian Wang; Jun Chen; Zhipei Yang; Min Liu; Shayu Li; Guoqiang Yang; Ligang Bai; Jing Liu; Yuhui Dong; Inorganic Chemistry 49 (2010) 1658–1666; doi:10.1021/ic9020417

data_4314811
_publ_section_title
;
 Exploring Intertrimer Cu...Cu Interactions and Further Phosphorescent
 Properties of Aryl Trimer Copper(I) Pyrazolates via Substituent Changing
 and External Pressure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1658
_journal_page_last               1666
_journal_paper_doi               10.1021/ic9020417
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C33.5 H33.5 Cl1.5 Cu3 N6'
_chemical_formula_weight         763.96
_chemical_name_common            MPC-P
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.172(4)
_cell_length_b                   7.0340(14)
_cell_length_c                   28.476(6)
_cell_measurement_reflns_used    17775
_cell_measurement_temperature    293(2)
_cell_volume                     3612.0(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  mar165
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'synchrotron, 3W1A at BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00001
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2928
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    3.305
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0460P)^2^+9.5615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2829
_reflns_number_total             2928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9020417_si_002.cif
_cod_data_source_block           sa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3612.0(12)
_cod_original_formula_sum        'C33.50 H33.50 Cl1.50 Cu3 N6'
_cod_database_code               4314811