<i>catena</i>-Poly[aquacopper(II)-μ-[<i>N</i>-(1-oxido-2-naphthylmethylene)glycinato-<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>']]
Maniukiewicz, Waldemar; Bukowska-Strzyżewska, Maria; Acta Crystallographica Section C 57 (2001) 889–890; doi:10.1107/S0108270101006060

data_2012127
_publ_section_title
<i>catena</i>-Poly[aquacopper(II)-\m-[<i>N</i>-(1-oxido-2-naphthylmethylene)glycinato-<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>']]
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              889
_journal_page_last               890
_journal_paper_doi               10.1107/S0108270101006060
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C13 H11 Cu N O4'
_chemical_formula_structural     '[Cu (C13 H9 N O3) (H2 O)]'
_chemical_formula_sum            'C13 H11 Cu N O4'
_chemical_formula_weight         308.78
_chemical_name_systematic
;
catena-Poly[aqua copper(II)-\m-(1-oxido-N-naphthylideneglycinato-O,N,O':O')]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0430(10)
_cell_length_b                   28.741(6)
_cell_length_c                   5.9400(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1171.3(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .499
_diffrn_measured_fraction_theta_max .499
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FK60-10 Siemens Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3771
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  .856
_exptl_absorpt_correction_T_min  .723
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      1.70(2)
_exptl_crystal_density_method    'measured by flotation in CH~3~I/CCl~4~'
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .45
_refine_diff_density_min         -1.13
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.05P)^2^+1.9P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                1740
_reflns_number_total             1885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1148.cif
_cod_data_source_block           I
_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:

'_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.05P)^2^+1.9P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.05P)^2^+1.9P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2012127
_cod_database_fobs_code          2012127