Three differently coloured concomitant polymorphs: synthesis, structure and packing analysis of (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)
Peresypkina, Eugenia V.; Bushuev, Mark B.; Virovets, Alexander V.; Krivopalov, Victor P.; Lavrenova, Ludmila G.; Larionov, Stanislav V.; Acta Crystallographica Section B 61 (2005) 164–173; doi:10.1107/S010876810403294X

data_2100009
_publ_section_title
;Three differently coloured concomitant polymorphs: synthesis, structure and
 packing analysis of
 (4-(3',5'-dimethyl-1<i>H</i>-pyrazol-1'-yl)-6-methyl-2-phenylpyrimidine)dichlorocopper(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              164
_journal_page_last               173
_journal_paper_doi               10.1107/S010876810403294X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C16 H16 Cl2 Cu N4'
_chemical_formula_sum            'C16 H16 Cl2 Cu N4'
_chemical_formula_weight         398.77
_chemical_name_systematic
;
 (4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-phenyl-pyrimidyne)dichlorocopper(II)
emerald green form
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6899(6)
_cell_length_b                   14.9843(8)
_cell_length_c                   19.2115(9)
_cell_measurement_reflns_used    4601
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.45
_cell_volume                     3365.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, TOPOS 4.0 Standard'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker-Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       \p-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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17334
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.36
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            'clear emerald green'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0530P)^2^+2.2199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                3611
_reflns_number_total             5379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av5023.cif
_cod_data_source_block           2eg
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2100009
_cod_database_fobs_code          2100009