Dichloro[({-})-sparteine-<i>N</i>,<i>N</i>']copper(II)
Lopez, Susan; Muravyov, Igor; Pulley, Shon R.; Keller, Steven W.; Acta Crystallographica Section C 54 (1998) 355–357; doi:10.1107/S0108270197015886

data_2007075
_publ_section_title
;
 Dichloro[({-})-sparteine-<i>N</i>,<i>N</i>']copper(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              355
_journal_page_last               357
_journal_paper_doi               10.1107/S0108270197015886
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu Cl2 (C15 H26 N2)]'
_chemical_formula_moiety         '(C15 H26 N2)CuCl2'
_chemical_formula_sum            'C15 H26 Cl2 Cu N2'
_chemical_formula_weight         368.82
_chemical_melting_point          538.15
_chemical_name_common            '(-)-sparteine copper(II) chloride'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.7900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7286(6)
_cell_length_b                   8.0635(6)
_cell_length_c                   12.2610(9)
_cell_measurement_reflns_used    5243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.27
_cell_measurement_theta_min      1.73
_cell_volume                     830.40(10)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
'SHELXL93 (Sheldrick, 1993) and RES2INS (Barbour, 1996)'
_computing_molecular_graphics    SHELXL93
_computing_publication_material  SHELXL93
_computing_structure_solution    SHELXL93
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'Siemens SMART/ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5243
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0.1667
_diffrn_standards_number         1321
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.940
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.979
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_obs          .0414
_refine_ls_shift/esd_max         -0.018
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' calc w = 1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0994
_reflns_number_observed          2834
_reflns_number_total             3276
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fg1370.cif
_cod_data_source_block           Cucomplex
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '265\%C' was changed to '538.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '265\%C' was changed to '538.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007075