Folding onto Copper(II) of a Flexible Bis-Chelating 4-Acyl-pyrazol-5-olate
Goetz-Grandmont, G.J.; Tayeb, A.; Matt, D.; Brunette, J.-P.; Toupet, L.; Acta Crystallographica Section C 51 (1995) 53–57; doi:10.1107/S0108270194008024

data_2010374
_publ_section_title
;
 Folding onto Copper(II) of a Flexible Bis-Chelating
 4-Acyl-pyrazol-5-olate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              53
_journal_page_last               57
_journal_paper_doi               10.1107/S0108270194008024
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C30 H32 Cu N4 O4'
_chemical_formula_weight         576.2
_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_type_scat_source           IntTabIV
_cell_angle_alpha                98.82(5)
_cell_angle_beta                 112.57(5)
_cell_angle_gamma                101.15(3)
_cell_formula_units_Z            4
_cell_length_a                   12.955(4)
_cell_length_b                   14.217(6)
_cell_length_c                   16.494(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2664(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8749
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.36
_refine_diff_density_min         0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.841
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     698
_refine_ls_number_reflns         4218
_refine_ls_R_factor_obs          0.082
_refine_ls_shift/esd_max         0.21
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(I) + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          4218
_reflns_number_total             4218
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hr1021.cif
_cod_data_source_block           hr1021_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(I) +
(0.04F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(I) + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C30 H32 N4 O4 Cu1'
_cod_database_code               2010374