Structure and absolute configuration of a quinic acid‒copper(II) complex
Bkouche-Waksman, I.; Acta Crystallographica Section C 50 (1994) 62–64; doi:10.1107/S010827019300842X

data_2009416
_publ_section_title
;
 Structure and absolute configuration of a quinic acid--copper(II)
 complex
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              62
_journal_page_last               64
_journal_paper_doi               10.1107/S010827019300842X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C7 H13 Cl1 Cu1 O7,H2 O1'
_chemical_formula_sum            'C7 H15 Cl Cu O8'
_chemical_formula_weight         326.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 92.150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.774(3)
_cell_length_b                   11.235(4)
_cell_length_c                   6.463(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     564.1(4)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6419
_diffrn_reflns_theta_max         38
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.39
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3975
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         <0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          3979
_reflns_number_total             5710
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1060.cif
_cod_data_source_block           pa1060_structure_1_of_1
_cod_depositor_comments
;
 Changing the space group from 'P 1' to 'P 2yb' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001F^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^(F) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        564.10(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C7 H15 Cl1 Cu1 O8'
_cod_database_code               2009416